Aerosol formation from atmospheric hydrocarbon photooxidation Citation Forstner, Hali J. L. (1996) Aerosol formation from atmospheric hydrocarbon photooxidation. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/khpq-7188. https://resolver.caltech.edu/CaltechETD:etd-12182007-114559 Abstract Outdoor smog chamber experiments have been performed to determine the secondary organic aerosol (SOA) formation potential of various C7, C8, and C9 aromatics in sunlight-irradiated hydrocarbon- NO[subscript x] mixtures. Measured aerosol yields from toluene,m-xylene, p -xylene, ethylbenzene, m -ethyltoluene, p-ethyltoluene, and 1 ,2,4-trimethylbenzene were found to correlate with organic mass concentration according to semi-volatile gas/particle partitioning theory. Aerosol yields of the C9 aromatics were greater than those of the C8 aromatics, with m-ethyltoluene resulting in the greatest yields. Toluene and ethylbenzene demonstrated some aerosol-forming potential, but the other aromatics produced significantly more SOA. Filter samples were also collected during the experiments to determine the molecular composition of the SOA from these aromatics Gas-phase mechanisms leading to these products have been proposed. Unsaturated anhydrides (2,5-furandione, 3-methyl-2,5-furandione, 3-ethyl-2,5-furandione) are predominant components of aerosol from all the aromatics, an observation that is consistent with gas-phase aromatic mechanisms involving ring-fragmentation. Saturated anhydrides were also detected in significant quantities, which could result from the hydrogenation of furandiones in sunlight in the particle phase. A new organic aerosol extraction procedure utilizing supercritical CO2 extraction is outlined. Outdoor smog chamber experiments were also performed to characterize aerosol from 1-octene and 1-decene photooxidation. The dominant aerosol species were heptanal, heptanoic acid, and dihydro-5-propyl-2(3H)-furanone from 1-octene, and nonanal, nonanoic acid, and dihydro-5-pentyl-2(3H)-furanone from 1-decene. Gas-phase oxidation mechanisms of 1-octene and 1-decene with OH and O3 account for the aerosol products. Item Type: Thesis (Dissertation (Ph.D.)) Degree Grantor: California Institute of Technology Division: Engineering and Applied Science Major Option: Environmental Science and Engineering Thesis Availability: Public (worldwide access) Research Advisor(s): Seinfeld, John H. (advisor) Flagan, Richard C. (advisor) Thesis Committee: Unknown, Unknown Defense Date: 23 May 1996 Record Number: CaltechETD:etd-12182007-114559 Persistent URL: https://resolver.caltech.edu/CaltechETD:etd-12182007-114559 DOI: 10.7907/khpq-7188 Default Usage Policy: No commercial reproduction, distribution, display or performance rights in this work are provided. ID Code: 5054 Collection: CaltechTHESIS Deposited By: Imported from ETD-db Deposited On: 18 Jan 2008 Last Modified: 16 Apr 2021 22:12 Thesis Files Preview PDF (Forstner_hjl_1996.pdf) - Final Version See Usage Policy. 21MB Repository Staff Only: item control page

Aerosol Formation from Atmospheric Hydrocarbon Photooxidation Thesis by Hali J. L. Forstner In Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy California Institute of Technology Pasadena, California 1996 (Submitted May 23, 1996) if © 1996 Hali J.L. Forstner All rights reserved iti ACKNOWLEDGMENTS I have been fortunate to have had the support of many colleagues and friends during my graduate studies. I would like to thank my advisor, Professor John H. Seinfeld, for providing a highly motivating and challenging scientific environment, and also for his guidance. I am also appreciative of the helpful insights and encouragement of Professor Richard C. Flagan, throughout my experiments. My thanks goes to all present and past members of the Seinfeld and Flagan research groups. The outdoor smog chamber experiments required many pairs of hands in addition to my own, and I am grateful to Paul Drayton, Pat Chuang, and visitors to the Seinfeld group, Manabu Shimada, Rene Borbon, and Yong Xu for their help. As well, I enjoyed intriguing discussions on aerosols and atmospheric photochemistry with Melissa Lunden, Frank Bowman, Richard McClurg, Cecilia Tse, Pat, and Matt Fraser. I am grateful to these terrific people for their support and friendship during various stages of my graduate student career: Sandra Burkett for all-round fun; Pat for broadening my musical tastes; Matt for morning (and afternoon) coffee at the Red Door Cafe and exploring California with me; Keith Tatsukawa for starting me on rollerblades and sharing my passion for skiing; Cecilia for helping me keep things in perspective and for frozen yogurt breaks during thesis-writing; and Linda Weavers for gourmet cooking classes and more all-round fun. I also would like to thank the folks involved with the Graduate Student Council during my tenure as GSC Newsletter Editor, for providing additional diversions from grad school. Finally, a special thanks to those dear to my heart--my family and Bill Shrader. Iam particularly grateful for their unwavering confidence in my abilities to see my graduate work to completion, and for their encouragement through what has been a challenging and rewarding experience. iv ABSTRACT Outdoor smog chamber experiments have been performed to determine the secondary organic aerosol (SOA) formation potential of various C7, Cg, and Cg aromatics in sunlight-irradiated hydrocarbon-NOx mixtures. Measured aerosol yields from toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene were found to correlate with organic mass concentration according to semi-volatile gas/particle partitioning theory. Aerosol yields of the C9 aromatics were greater than those of the Cg aromatics, with m-ethyltoluene resulting in the greatest yields. Toluene and ethylbenzene demonstrated some aerosol-forming potential, but the other aromatics produced significantly more SOA. Filter samples were also collected during the experiments to determine the molecular composition of the SOA from these aromatics Gas-phase mechanisms leading to these products have been proposed. Unsaturated anhydrides (2,5-furandione, 3-methyl-2,5- furandione, 3-ethyl-2,5-furandione) are predominant components of aerosol from all the aromatics, an observation that is consistent with gas-phase aromatic mechanisms involving ring-fragmentation. Saturated anhydrides were also detected in significant quantities, which could result from the hydrogenation of furandiones in sunlight in the particle phase. A new organic aerosol extraction procedure utilizing supercritical CO2 extraction is outlined. Outdoor smog chamber experiments were also performed to characterize aerosol from l-octene and 1-decene photooxidation. The dominant aerosol species were heptanal, heptanoic acid, and dihydro-5-propyl-2(3H)-furanone from 1-octene, and nonanal, nonanoic acid, and dihydro-5-pentyl-2(3H)-furanone from 1-decene. Gas-phase oxidation mechanisms of l-octene and 1-decene with OH and O03 account for the aerosol products. TABLE OF CONTENTS CHAPTER 1 INTRODUCTION 0c cccsecnecseseenecnesseeessessessesseeseeaeeaesaeeaesaeeaesseeeeseesseeeseeseeaees Sources Of Air Pollution... ceeeceseenesseceneseeceeeenecneecseceaessaeeaeesaeseaeeeeeeaseneeeas Secondary Processes in Urban Atmosphere - Gas-to-Particle Conversion......... Research ODjectives ....eecccccccsscsesecesscceseeessseeesseeesseeenesesssseeessseeeseseeeessseeeeseeeenes RefELENCES 0... eee ecceseececccccseecccccaccsseccecensuceeeceavsvecccaaeacecccuauseeceaseesecsausecesaeaneces CHAPTER 2 Secondary Organic Aerosol Formation from the Photooxidation of Aromatic Hydrocarbons: I. Aerosol Yields ......0...000..0.cccccccccsccssccessececseceesseeeesseeeessseeeesseeenas ADSUlaCt occ eececeteeeeteesssceeceeeeaeessaeessaeeeseeeseeeessseeenseesesaeeseeeeeseseeeecaeseneaeeeenseeees TntrOduction oo... seeeseeecceeeneceeneeesneeesseeeeaseesaeeceseeeseaeesnaeeensaeeseaaeeceaeeeecsaeesseaeseesaeeees Experimental 00.0... ces essecsscssceeseeseeeseeeseeceecsneseaeevseesneesssecseeeesseeseaeesaeessaeessaeeegs Outdoor Smog Chamber System... ce eccesessceesseeeeeceseeeeneeesneeeneeseaeeeaeenes Aerosol Yield oc eecesecceeceeeeneeeseceeeaeeetceseceessneeeeseessaeeseaeeecsaeeeessaeesseaeeseneeees Measured Aerosol Yields .0......eeecccssessseeeseeesnecesseeeesnseeseseesssesessaaeesssaeseesaeseesaess Conclusions .......ceecceeeecceeneceeeceeeesecseseessneeeseessssesseeeeseseecesaeeseneeeseseeeesseesetanesenaeeess Appendix: Wall Loss Measurement .000.....cccceeesceeesneeeeeceeeneeeesseaeeeeaeeeesneeseaees References 0... eeeeeeecenecensceneesseeeeeesseeceeecsnecceeseseeeseeseeeessesseeeseseensseenseesneeseseenas CHAPTER 3 Secondary Organic Aerosol from the Photooxidation of Aromatic Hydrocarbons Ul: Molecular Composition .00........0.00cccccccccccscceessceseceeseeeseeesseeesaees ADSUraCt oe ee cece cece cee eeeceeescecnesaeenaeesaeseecaeeeseeeaeeseaeeessecseesuseeesseeenseenseesaaees Vi Secondary Organic Aerosol Sample Generation 0.0.0.0... eeceeeeeeeeeeeeeees 48 Sample Collection 0... eee ceeeeeeeeeeeseesseeceaseeaeesseetseessaeeeeeseeesseeecaeees 48 Sample Extraction .......ccccccccsescsseceseeesseeeeseeeeseeeeseessseeeessnecesssseeesseeessreeees 50 GC/MS Analy Sis 0... ceeeeceeccsseeneeencecneeteeecneeeeaeesseeeeeenaeeseaeesseeesseesseeeeaee 51 Composition of Secondary Organic Aerosol 0.0... ccceeeseeceeneeeneeeeeeeeseeeeaeeeeeenes 51 TOIUCNC ose eeeceeeceeeeesceeseeececaeeeaeeeseeeaeescecsaeseaeenseeeeeeeeeeesseeeseseeseeeauecsas 52 M-XYIONE oe eeeeeceeeseeeseeseeesseeceeseeeeeeceeeseseeseceseeeseeeeaeseseeenaeeeseeeeseeeeeeensetaes 54 D-XYIONC oes eee eeeeseeneeseeeeeesecaeessessecseeeaevsecseeseessesaeesaeeececenesiesneeseeeneees 54 1,2,4-Trimethyl benzene .........c ce eecceceeeccceeeeeeeeeeseneeeeeeeeseneetsueeeensaeeesaees 54 Ethyl benzene oo... eee eececeseceeeesseeeeeceeeeseesseeseaeseseecaeessaeesaeeeeseeaeeses 54 M-EthyltOlUene .0.... ccc cceseeseeseceesnseeceesaeeeesseeeeeessnseeessesseseeseeseeeeseessseeeeses 55 P-Ethyltoluene oo... eee eeeceeesssecseeeeeeeeseceasesseeesaeeneeesseeenseseeeseneenes 35 Toluene Photooxidation Mechanisms ............:cccccceesceeeseeeseeeeeeneeeeeceeeeeeeeseseeeenes 55 m-Xylene Photooxidation Mechanisms ...........ccceeceesseceneeeeeesseeeeseeseneessaeeeeeeees 58 p-Xylene Photooxidation Mechanisms .............cceecssseeeeeeseeeeseeeececeeeenaeeeeeeeees 59 1,2,4-Trimethylbenzene Photooxidation MechanismS.............:::cessceceseeeeeeeeeenee 60 Ethylbenzene Photooxidation Mechanisms ............cccccsssecesseecesseeeeeseeeesseeseeneenes 61 m-Ethyltoluene Photooxidation Mechanisms ............cecceeesessseeescereneersneteneeneees 62 p-Ethyltoluene Photooxidation Mechanisms ............c:escesceeeseeeeeeseeesereeeereeeeees 62 Reference 0.0... eeeceeeecceeseeeecceeseeeeeseeseaeecsaneescaeeeeaeessaneessaaeceaeeseeeetetieeseeeeeeeeeesas 63 CHAPTER 4 Molecular Speciation of Secondary Organic Aerosol from the Higher Alkenes: 1-Octene and 1-Decene 00.0.0... cece ecceeeeeeneeeeeeeeeeeseecnaeeseeceeeesaeenaeeseneees 86 ADStEaCt ool cece cere ceseeeneesaeeeseesseeeacecseecseeseneceaeecseeceeeseaecnesesaesesssesseessaeeeaeenes 86 Tintroduction ........eecceeescecesceeesceeeeecenseeceseceeseeeeaeeseaeeseacecesaaeeeeaeeseaeeeeeeaeerenaeeeeneeess 87 Experimental Description oo... ee ceceeeeeeccseeesenseeeessecesseeessaeeesueeeeeseeseeeteresaees 88 Secondary Organic Aerosol Sample Generation 20.0... eeeeeeereeeeeeeees 88 Sample Collection ........ccccccecesccceseceseeeeeceeceaeeetseeeeeseeesaseeesseeeesseeseneeees 88 Sample Extraction 0.0... csceeeeceeeceeesseeesaeeeaeesseesseesesneceseeseaeeeneeenaees 89 GC/MS Anal ySis 0... .cceeccceeseeecceceeceseneeeesneeceueessseeceneeseaaeessaeeeseeesenaees 89 ReSUIES 0... eee eesecsseesneceecsseessneeneesseeeeesaeeseessaeesseeeeessaessaaeesaeeeseeseanesseeseaseseneees 90 Measured Aerosol Yield oo... eee eeccescessneceeeeseeeeeeeeseesseeeseeeeseessaeeeeaeenes 90 Composition of Secondary Organic Aerosol .0..... eee eeeeeeceeeneeeeneeeneeennees 91 T-OCTENE voice cccccccccsescssssesecesecececccusssssvaessesececesecsauecececeeceranaeecess 92 vil T-DECONE ooeeece cee c ccc cccccneneeeessessesecsccceccnsuaeaesececccssuccaesesccecs Estimated Relative Importance of Different Oxidants.........00..0..0. Gas-Phase Chemical Mechanisms Leading to Observed Aerosol Products Aldehyde Formation .0......ccccccccccscssessscsscssscssscsecsseessessessessssessecessenees Carboxylic Acid Formation .........cccccsesessssssessessessesssesseesseesseessenees Lactone Formation .........cceeceessesseesseceeesseceeeeessesseseseseseecesseessesessee CONCLUSIONS ........ccceceecescsscccccsccecccscesessesenensnnnaacecececcecesceccecseececeuccsececcessesecerens Appendix: Extraction of Secondary Organic Aerosol Components Using Supercritical COQ... eeceeeeccceseseseeeseseseessessaeesseceseesseeeseeseeesseseseesessesesessaes Experimental 00.0... cescecceeseceeeeeeeeeeecesseneesaeesessseeeeeessesesseseneeeess Chemicals and Instrumentation ..............cccccceseseeeseeseseceeeeeveee ReSUIES oo... ceccecccccccececececcccccceecesaasavsasuassveecesesecsasavaeessesecseauaeessesess REfELeENCES oo. ccccccccccccccsenscesssssesseseccecesceeeuaueauuversseeseeccssauauusaseecssessaaansss CHAPTER 5 CONCLUSIONS 0... cscseseseeessesesesssseseeecscseecaeetetsetetseseeeesssecsesesseeevaes APPENDIX A Aerosol Measurement Data Inversion from the Scanning Electrical Mobility Spectrometer... cc ccccccsccssessesesecssessessesessesscesesscsecsecsecsecsesseeseseecsecsesecsseeetesessesees APPENDIX B Hydrocarbon Measurements and Particle Number, Volume and Surface Area Concentrations for 1994 Aromatic Experiments ......0...0.00000cccccceeeeeeeeee APPENDIX C Mass Spectral Library of Standards of Species Identified in Secondary Organic Aerosol oo... cece ceccesessesseseeseeseeseessssesecssesecsessecsecsecsscsessscssenscesecaecaecasens LIST OF FIGURES Figure 1.1. Emission and Sources of NOx, 1985 ....ccccccccccecssecsseceseseseccesscessesessesnsusenes Figure 1.2. Emission and Sources of VOCS, 1985 .........ccccccccsecsseceseeessceesecescesseeensensees Figure 1.3. Average urban fine particle COMPOSItION........ ec eeceesecesccessceeseeesseecseeseseeenes Figure 1.4. Annual average PMj9 aerosol composition in 1986..........ccccscesesseeseeteenes Figure 1.5. Gas-to-Particle Conversion ........ccecccsececseceeeseeseeseesseeeseeseessesaeeesecsseesseeecereens Figure 2.1. Time dependent SOA yields of individual p-ethyltoluene experiments as a function of organic MASS CONCENtIALION .......cceeseesceeeccseeeseseceseesecseeesecesesestenees Figure 2.2. Time dependent SOA yields as a function of Mo(t) for 1,2,4-trimethylbenZene ........ ce cececcesscessseeeesessececssseeeceesseeccessuseececssseceseesaeeeeeeeeeeeceenas Figure 2.3. Time dependent SOA yields as a function of Mo(t) for p-xylene ............... Figure 2.4. Time dependent SOA yields of individual m-ethyltoluene experiments AS A fUNCTION Of Molt) ..cccccccccccsscccscccessccesssecssecesseeeeseessesscesssecenseeesssecessseceesseeesneaeenaass Figure 2.5. Time dependent SOA yields of individual ethylbenzene and toluene experiments as a fUNCtION Of Molt) ...ccccccccccccscccssccesseceesseesscetcessceseseecessteeenseecsnatess Figure 2.6. Time dependent SOA yields of individual m-xylene experiments as a function Of Mo(t) ..cccccccccccecccsssscsessceessesesecssseseeeceseeeesseeessesseaeccesaeeceaseesessesecsseecereees Figure 2.7. Best fits of correlations of yield with organic mass concentration for All AFOMALICS oo. eee cceeeeeeeeeeeeeesaceeaeecseeeseecseesnecececeaeceeeseeescaeeeseseseseeeseaeeeneessseesas Figure 2.8. Deposition rate of particles expressed as a fraction of the initial particle concentration varying With time ....... cece eeeccesecesseeeseeesecsssesessesseeessseeteeenaas Figure 2.9. Deposition rate as a function of particle SiZ@...... etc eeeeceeseseetetteetteneeeeeeees Figure 3.1. Toluene-, m-Xylene-, p-Xylene-OH initial reaction split and details of abstraction path. Rj, R2 = H for toluene. Rj =CH3, R2=H for p-xylene. R1=H, R2=CH3 for M-xXylene ...... eee ccceeseceesecesseeesseeeesseceseseeeesseceeeteesesseessseeeeas Figure 3.2. Toluene-OH pathway leading to 2,5-furandione «0.0.0... cccceesceseesseeseeeeenes Figure 3.3. Mechanisms of toluene-OH reaction leading to 3-methyl-2,5-furandione and 3-methyl-2(5H)-furanone ..........ccccceescccsscessseessesenes Figure 3.4. Photolytically-induced mechanism from 2,5-furandione to dihydro- 2, I-FUTATIGIONC ......cccccccccescsensecescevsssscseeescsusssssucseuesecsssssassesecevsusssaueececeuseserauenuuseaesesenss ix Figure 3.5. Reactions of NO2 with the methyl-hydroxycyclohexadienyl radical resulting from toluene-OH reaction leading to observed organic aerosol PFOCUCES oo. eeesecteeseeseseeeeeecseeaeeaecseeaeesesscsacsessecsessessessecsessessesseesscsecsesseesesesenteenens 71 Figure 3.6. Formation of 2,5-furandione from trans-4-oxo-2-pentenal, formation of 3-methyl-2,5-furandione from trans-2-methyl-4-0xo-2-pentenal (R=CH3), and formation of 3-ethyl-2,5-furandione from trans-2-ethyl-4-oxo-2-pentenal (R=CQH5) oo. ceeeceesessecsscsseeseesecseeeseeeceeesseeseeeeesseeseesseeseesseesessaseassssessssessecsssseeetseeseeees 72 Figure 3.7. Photolytically-induced mechanism from 3-hexene-2,5-dione to 2,5- hexanedione, and from 3-methy]-3-hexene-2,5-dione to 3-methyl-2,5- HEXANEMIONS 00... eee seeeeecesseeeeeceseeeseeeseeeseesseeeseceseeesseeesecsseceasessesenseseneeesteesetesseeenseeess 72 Figure 3.8. Formation of 2,5-furandione from 3-hexene-2,5-dione and from B-hepteme-2,5-iONE ooo. ..eeecccceesscesseceessecssseceseeessaeccseeecsaeeessssseesessasecssseseesssseuessseceneess 73 Figure 3.9. Ethylbenzene-OH pathway leading to acetophenone and benzaldehyde. p-Ethyltoluene-OH pathway leading to 4'-methylacetophenone and p-tolualdehyde. m-Ethyltoluene-OH pathway leading to 3'-methylacetophenone and m-tolualdehyde ........ccccccesccesscesscesecesesecseeesseceeeeerseeses 74 Figure 3.10. Suggested pathways of ethylbenzene-OH adduct leading to ethyl- Nitrophenolic COMPOUNAS 0.0... eee sees eeecneeteeeseeeaeeaeeseeseeeeesseeessceeeesesaeseseeseeasessesees 75 Figure 3.11. Pathway leading to 2-butenedial from ethylbenzene-OH adduct.............. 76 Figure 3.12. Pathway leading to 2-ethyl-2-butenedial from ethylbenzene-OH ACCUCE ooo. eeeteescenecesecneceseesecscessecsecesecsecseceaeeaesesesseseeesesseessesseseessaeesseeesecsseessseessesees 77 Figure 3.13. Pathway leading to 2,5-furandione from m-ethyltoluene PHOTOOXIMALION oo eee seeesceseseeceessecesesseceessecseeseeceecaeceenseeeesseseeesnseeeeestesseesseens 78 Figure 3.14. Pathway leading to 2-methyl-2-butenedial from p-ethyltoluene-OH ACCUCE oo. eee eeeeeeecceeeeeeneeeaeceeecevsesenecsecaeecessesecesseseaecseseeesseeseessecessseessessatesscssseseeaes 79 Figure 3.15. p-Ethyltoluene-OH adduct fragmentation pathway leading to 2- ethyl-2-butenedial 0... eee ec ccseeseecseeesseceseeeseecsaeseeceseesseeesecessessseeeaseceseeeeseesereessase 80 Figure 3.16. p-Ethyltoluene-OH adduct fragmentation pathway ...........ccccesseeseeseeneees 81 Figure 4.1. Time dependent SOA yields of individual 1-octene and 1-decene experiments as a function of organic mass concentration (Mo(t)). .....ccccceeeeeeeeee 109 Figure 4.2. Comparison of pseudo-first order rate constants for OH, NO3, 03 and O(3P) for 22 August 1-octene Experiment... ceccesseessccsseesseesesesseeseseeesseessneessaeeees 110 Figure 4.3. Comparison of pseudo-first order rate constants for OH, NO3, 03 and O(3P) for 30 August l-decene experiment ....... ci cecceceescescceetssenseeeseeessseesseenseesseesenes 111 Figure 4.4. Mechanism of 03 addition to 1-octene/1-decene leading to heptanal/nomanal .0.......e cee ecceeeeseeeeceeeneceeceeecseeseeseesesecesecseessecseeeaeessesesssaeesseeaeessees 112 Figure 4.5. 1-Octene-/1-Decene-OH pathway leading to heptanal/nonanal and hexanal/octanal eee eseeseeseeseceseesececesseceeceecenesecesesseceessaeseseeseseseeesecsaeeeeesseeesecsaes 113 Figure 4.6. Mechanism of aldehyde oxidation to its carboxylic acid 0.0... cece 114 Figure 4.7. 1-Octene/1-Decene-O(3P) pathway leading to octanal/decanal................ 114 Figure 4.8. Possible mechanism leading to dihydro-5-propyl-2(3H)-furanone and dihydro-5-penty1-2(3H)-furanone from heptanal and nonanal ..............ccccceceeeeeeee 115 Figure 4.9. Cyclization of y-hydroxycarboxylic acid to its lactone ........cceceeeseeneeee 116 Figure 4.10. 1-Alkene-OH pathway leading to y-hydroxycarboxylic acid and its TACtONE oo. ceeeeeecessececceseeseenseeseesecsseaeescessecaecsecesesaesceesesseseseeseeesecasecseesseesseecseeseeeseenaes 117 Figure 4.11. 1-Octene-OH pathway leading to dihydro-2-ethyl-2(3H)-furanone........... 118 Figure 4.12. 1-Octene-OH pathway leading to dihydro-5-methyl-2(3H)-furanone (R=C3H7) occ cece ccccsecseesecesessecseessessassaessesseseesseevseeesecseesseesesesessneseerseeeieeseensesaeeeas 118 Figure 4.13. Summary of gas-phase |-alkene-OH and |-alkene-O3 reactions leading to predominant products in aerosol .......cceeseseeseeeeeeseeteeeeeeeesseeeseseeeeeeaee 119 Figure A.1. Particle size distribution from SEMS 0... cccecccsesceseesecseceseeneeeseesteeseeesstens 129 Figure A.2. Bipolar diffusion charging probability of particles ....... 0. cc ceceeseeseeeeeeees 130 Figure A.3. Particle size distribution corrected for multiple charging compared with distribution from SEMS wo... cece cseceeeeseeeseeeeseceesaeceaeeeenaeesresaeeneeseeeeneeees 131 Xi LIST OF TABLES Table 1.1. SCAQS Morning Composition of Nonmethane Organic Compounds. ......... Il Table 1.2. Studies on Secondary Aerosol Formation... cceeceeeeeseeeeseecesseesreesnesseees 12 Table 2.1. Summary of literature on aerosol yields of aromatic precursors .............0+ Al Table 2.2. Initial conditions of outdoor smog chamber experiment.............cccccsseeeeees 42 Table 2.3. Densities and molecular weights of typical compounds in secondary OFZANIC ACTOSO] ooo. ees cece eeeeeeesccseeeseeeseeeeeecsuecseeseaessseceseesaseesaeseseeeaaessatesaeeseeeneeenee® 43 Table 2.4. Parameters of fits to equation (5)... eee eseeesesseecseeeeeeseessseesteesenesseeeteaeenats 44 Table 3.1. Initial conditions for 1993 outdoor smog chamber experiments .................. 82 Table 3.2. Compounds identified in secondary organic aerosol from aromatic PHOtOOKIMAtION oo. ee eeeeeeseeseeeeseesaeeeseceaeceseeeseeeeesseeerseseaeenseesaesaeceaeessaeeeeeeseaeeesaeeea 83 Table 4.1. Initial conditions of outdoor smog chamber experiment........... eee 120 Table 4.2. Fraction of total identifiable organic mass in l-octene SOA... 120 Table 4.3. Fraction of total identifiable organic mass in 1-decene SOA uu... eee 121 Table 4.4. Rate constants at 298K (cm? molecules! s)) occ cee ccss cee eeeeees 122 Table 4.5. Fractional recoveries of standards using supercritical fluid extraction......... 122 Table B.1. Hydrocarbon data for aerosol yield measurements 0.0... eecceeseeeeereeeereeees 144 Table B.2. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for toluene 1994 experiments ....... 157 Table B.3. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for ethylbenzene 1994 EXPCTUMEMUS oo. eee cece cee cee cee ceeeceeceecsaecesessessecseesgessessaeseeseecseuessseseeessneesseseaeenaeens 162 Table B.4. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for m-xylene 1994 EXPCTIMEMNES oo... eeeeeeeesesseceneceseecseeseneesaeeeaeceaeceseeeaeesteceeeceeeneecseeesieesseeesaeesteeeeseesaaes 168 Table B.5. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for p-xylene 1994 OXPCTIMEMtS oo... eeeeseesecseeeeesessseeeseceseeessesseeseecsaeesseceseceaceceeesessesseeeveeesseeesseeeseesegeesaes 175 Xil Table B.6. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for m-ethyltoluene 1994 EXPCTIMENUS oo. eee eee cseesesseseceenevsesseeaeeeseessassecsessessessessscsecsecsesseseesesscaucauseuseesens Table B.7. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for p-ethyltoluene 1994 EXPETIMEMES ones eee eeceecsscseeseeseeeeacseseesecseeseeeessssesssesecsecsecsecsacsecsaeecessssucsusussssenseas Table B.8. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for 1,2,4-trimethylbenzene 1994 eEXxperiMeNt occ ss ssessesseseeeeseesseeesseescseesesecsseecseesesessecseeaeesssessaeateatsases Table C.1. Mass spectral data of standards identified in SOA ........c.ccceceeeeeseseeeeeees CHAPTER 1 Introduction Sources of Air Pollution Urban air pollution is a complex mixture of gaseous and particulate components which originate from the emissions of inorganic and organic compounds from anthropogenic and biogenic sources, and from the chemical interactions of these compounds once emitted. Primary pollutants are those emitted directly from sources. Secondary pollutants are formed from the chemical transformations of primary pollutants. In urban atmospheres, photochemical smog formation and the associated high ozone levels continue to be the most pervasive problems despite major regulatory and pollution-control efforts. Photochemical smog is the mixture of reactants and products involved in a complex series of reactions occurring in sunlight between emitted nitrogen oxides (NOx) and volatile organic compounds (VOCs) (Seinfeld, 1986; Seinfeld, 1989; Seinfeld et al., 1994). Sources of primary pollutants have been well-established in recent years with the establishment of the National Emissions Data System in 1971 by the U.S. Environmental Protection Agency (National Research Council, 1991). Major sources of VOCs have been identified: vegetation, motor vehicle exhaust, emissions from commercial and industrial solvents, and fugitive emissions from chemical and petroleum industries. Motor vehicle exhausts and stationary combustion system exhausts (i.e., electric power generation, industrial and domestic fuel burning) were identified as important NOx sources (National Research Council, 1991; Seinfeld, 1986). Figures 1.1 and 1.2 identify sources of NOx and VOCs according to the 1985 national emissions inventory. In addition to identifying sources of gaseous pollutants, recent work has been done to apportion sources of particulate matter. With reference to the Los Angeles basin, Rogge et al. (1991, 1993abcd) have identified major sources of primary organic aerosol: charbroilers and other meat cooking operations, automobiles and heavy-duty diesel trucks, road dust, tire debris, brake lining dust, particulates from leaf surfaces, and natural gas home appliances. In addition to identifying emission sources for gaseous and particulate components, our knowledge of the composition of urban atmospheres is also well-established. A comprehensive field study was carried out in 1987 in the South Coast Air Basin, which experiences the most severe air pollution in the U.S. During this study, the Southern California Air Quality Study (SCAQS), meteorological parameters, gaseous inorganic and organic species, and aerosols were monitored for 11 days during the summer and six days during the fall. The meteorological parameters measured included inversion height, temperature, dew point, and wind speed and direction. The gaseous inorganic species monitored were hydrogen peroxide, nitric oxide, nitrogen dioxide, ozone, carbon monoxide, sulfur dioxide, nitrous acid, and nitric acid. The organic species monitored were RO radicals, organic acids, aldehydes, ketones, alcohols, C1-C12 hydrocarbons, and peroxyacetyl nitrate. Aerosol measurements included physical size distributions, light scattering, PM-10 mass, and measurements of aerosol composition, such as sulfate ion, ammonium ion, nitrate ion, chloride ion, organic carbon, elemental carbon, and black carbon (Lawson, 1990). Studies have been conducted on particulate matter, to determine the concentrations and composition of urban aerosols. Heintzenberg (1989) compiled 21 urban aerosol data sets from the U.S., Japan, U.K., Germany, China, Sweden and Brazil to arrive at a global, average urban fine (less than 1 pm radius) particle composition, shown in Figure 1.3. Solomon et al. (1989) also determined the aerosol composition at several locations in the South Coast Air Basin in 1986. The ambient aerosol composition of samples from downtown Los Angeles and Anaheim are shown in Figure 1.4. Urban aerosol in the Los Angeles basin was shown to consist of a significant fraction of organic species which arise from primary emissions and secondary processes in the atmosphere. With emissions inventories and field studies, the nature of primary pollutants is well understood. However, the chemical and associated physical processes transforming primary pollutants after their release into the atmosphere is much more complex and areas of uncertainty exist in our understanding of them. Secondary Processes in Urban Atmosphere - Gas-to-Particle Conversion The emission of volatile organic compounds and nitrogen oxides leads to a complex array of reactions in the gas-phase. The chemistry of these species with themselves and other natural constituents of the atmosphere has received intense study (Atkinson, 1994; National Research Council, 1991; Seinfeld, 1986; Seinfeld et al., 1994; and references therein). Rather than attempting to review the chemistry of all classes of compounds in the atmosphere, the chemistry pertaining to the formation of secondary aerosol will be discussed. Volatile organic compounds found in urban atmospheres include alkanes, alkenes, aromatics, biogenic species such as terpenes and sesquiterpenes, and oxygen-containing compounds such as carbonyls (aldehydes, ketones, organic acids), ethers, and alcohols. Table 1.1 lists the non-methane organic compounds measured during SCAQS ordered with respect to percentage of the total non-methane organic compound concentration on a carbon basis. The VOCs were determined to be 45% alkanes, 9% alkenes, 18% aromatics, 13% carbonyl compounds, with the remainder unidentified (Lurmann and Main, 1992). In the presence of sunlight, these hydrocarbons react in the gas-phase with hydroxyl radicals, nitrate radicals and ozone which are present in the urban atmosphere to yield oxygenated and nitrated products. These reaction products are often less volatile than the original hydrocarbons, and may condense onto the particle phase. This gas-to-particle conversion process, outlined in Figure 1.5, involves condensation of the products onto exisiting particles, or nucleation to form ultra-fine particles. This resulting aerosol is referred to as secondary organic aerosol (SOA), and partly comprises the organic fraction of urban aerosol along with primary emissions, as depicted in Figures 1.3 and 1.4. The relative contribution of secondary organic aerosol to this organic fraction has been estimated to be as much as 70% (Turpin and Huntzicker, 1991). Clearly, gas-to-particle conversion plays an important role in the urban atmosphere. Quantifying aerosol formation from the photooxidation of hydrocarbon precursors has until now largely involved the measurement of aerosol yield, defined as the ratio of secondary aerosol produced (in terms of volume or mass concentration) to the amount of hydrocarbon reacted. Smog chamber studies have historically provided yield data by measuring secondary organic aerosol produced from the photooxidation of a hydrocarbon in the presence of nitrogen oxides in a controlled environment. One goal of these studies was to estimate the contribution of SOA to the total ambient aerosol based on these yields. Table 1.2 summarizes reported aerosol yields of hydrocarbons. Upon considering Table 1.2, it becomes apparent that although numerous hydrocarbons are aerosol precurors, few studies have identified the components of SOA. This information is critical in understanding gas-to-particle conversion processes, as well as the gas-phase photooxidation chemistry associated with the parent hydrocarbon. Research Objectives The motivation for this research stems from the lack of information on composition of secondary organic aerosol. A number of organics were investigated to determine whether or not each organic produces SOA, to identify species in the SOA formed from each precursor, and to determine to the extent possible the gas-phase oxidation mechanisms leading to SOA. The organics were selected based on their predominance in SCAQS (Lurmann and Main, 1992). The aromatics studied were toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene. The first part of this thesis describes a series of outdoor smog chamber experiments to measure the secondary organic aerosol yields from the photooxidation of the seven aromatics in the presence of nitrogen oxides. The second part of this thesis describes the composition of the SOA samples collected from the aforementioned aromatic experiments. In addition to listing the reaction products identified in the particle phase, gas-phase mechanisms leading to these products are proposed. The third part of this thesis describes more smog chamber experiments of the photooxidation of octene and decene and the analysis of SOA. Again, gas-phase mechanisms leading to the products identified in the octene and decene SOA are proposed. Finally, the development of the technique used to prepare the aerosol samples is outlined. References Atkinson R. (1994) Gas-phase tropospheric chemistry of organic compounds. J. Phys. Chem. Ref. Data Monograph 2, 1-216. Heintzenberg J. (1989) Fine particles in the global tropospher: a review. Tellus 41B, 149- 160. Lawson D. R. (1990) The Southern California air quality study. J. Air Waste Manage. Assoc. 40, 156-165. Lurmann F. W. and Main H. H. (1992) Analysis of the ambient VOC data collected in the Southern California Air Quality Study. (Final report ARB Contract No. A832-130.) California Air Resources Board, February 28. National Research Council. (1991). Rethinking the ozone problem in urban and regional air pollution. National Academy Press, Washington, D.C. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1991) Sources of Fine Organic Aerosol. 1. Charbroilers and Meat Cooking Operations. Environ. Sci. Technol. 25(6), 1112-1125. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993a) Sources of Fine Organic Aerosol. 2. Noncatalyst and Catalyst-Equipped Automobiles and Heavy-Duty Diesel Trucks. Environ. Sci. Technol. 27(4), 636- 651. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993b) Sources of Fine Organic Aerosol. 3. Road Dust, Tire Debris, and organometallic Brake Lining Dust: Roads as Sources and Sinks. Environ. Sci. Technol. 27(9), 1892-1904. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993c) Sources of Fine Organic Aerosol. 4. Particulate Abrasion Products from Leaf Surfaces of Urban Plants. Environ. Sci. Technol. 27(13), 2700-2711. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993d) Sources of Fine Organic Aerosol. 5. Nautral Gas Home Appliances. Environ. Sci. Technol. 27(13), 2736-2744. Seinfeld J. H. (1986). Atmospheric Chemistry and Physics of Air Pollution. John Wiley and Sons, New York. Seinfeld J. H. (1989) Urban air pollution: state of the science. Science 243, 745-752. Seinfeld J. H., Andino J. M., Bowman F. M., Forstner H. J. L. and Pandis S. (1994) Tropospheric chemistry. Adv. Chem. Eng. 19, 325-407. Solomon P. A., Fall T., Salmon L., Cass G. R., Gray H. A. and Davidson A. (1989) Chemical characteristics of PMj 9 aerosols collected in the Los Angeles area. JAPCA 39, 154-163. Turpin B. J. and Huntzicker J. J. (1991) Secondary formation of organic aerosol in the Los Angeles basin: a descriptive analysis of organic and elemental carbon concentrations. Atmospheric Environment 25A, 207-215. Total NO : 5.67 Tg N /year utilities other sources [] transportation EJ industrial processes Figure 1.1. Emission and Sources of NOx, 1985 (National Research Council, 1991). Total VOCs: 20.02 Tg/year transportation solvent evaporation other sources combustion Figure 1.2. Emission and Sources of VOCs, 1985 (National Research Council, 1991). sulfate ion nitrate ion ammonium ion organic carbon elemental carbon undetermined Figure 1.3. Average urban fine particle composition (Heintzenberg, 1989). sulfate ion organic material elemental carbon nitrate ion ammonium ion E] crustal Ei traces species undetermined Be B Downtown Los Angeles Anaheim Figure 1.4. Annual average PM10 aerosol composition in 1986 (Solomon et al., 1989). 10 GAS-PHASE ORGANIC COMPOUNDS PRIMARY AEROSOLS OZONE FORMATION hy NO, PRODUCTS PRODUCTS REMAINING |! PARTITIONING IN THE INTO THE GAS-PHASE | PARTICLE PHASE NUCLEATION O OO O O O Figure 1.5. Gas-to-Particle Conversion. li Table 1.1. SCAQS Morning Composition of Nonmethane Organic Compounds. COMPOUND % NMOC {COMPOUND % NMOC propane 7.888 2,3,4-trimethylpentane 0.381 toluene 7.876 3-methylheptane 0.377 isopentane 7.841 n-decane 0.353 n-butane 6.166 1-pentene 0.347 ethane 4.538 trans-2-pentene 0,324 ethene 4,202 butanal 0.296 n-pentane 3.709 1,3-butadiene 0.282 acetylene 3.007 isoprene 0.279 isobutane 2.820 n-propylbenzene - 0,278 benzene 2.776 nonane 0.271 2-methylpentane 2.545 C7 carbonyl 0.270 p-xylene 2.442 cis-2-pentene 0.263 m-xylene 2.442 4-methyloctane 0.209 acetone 2.359 3-methyloctane 0.209 o-xylene 1.805 trans-2-butene 0.185 3-methylpentane 1.789 C5 carbonyl! 0.184 n-hexane 1.750 cis-2-butene 0.181 methylcyclopentane 1.721 2,2,5-trimethylhexane 0.170 propylene 1.680 cycloheptane 0.110 1,2,4-trimethylbenzene 1.656 3-methyl-1-butene 0.098 2,2,4-trimethylpentane 1.414 2-methyl-2-pentene 0.093 ethylbenzene 1.292 3,3-dimethylpentane 0.083 acetaldehyde 1.226 2,5-dimethylheptane 0.067 3-methylhexane 1.167 2,2-dimethylbutane 0.037 methylcyclohexane 1.100 1-nonene 0.029 pentanal 1.088 3-methyl-trans-2-pentene 0.017 formaldehyde 1.042 1-octene b methylethylketone 1.035 2,2,3-trimethy]-1-butene b C6 carbonyl 1.034 2,3-dimethylheptane b m-ethyltoluene 1.008 2,3-dimethylhexane b 2-methylhexane 0.981 2,4-dimethylheptane b n-heptane 0.958 2,4-dimethylhexane b 1-butene 0.743 2,5-dimethylhexane b 2,3-dimethylbutane 0.686 2-methylpropene b 2,3-dimethylpentane 0.662 4-methyl-1-pentene b p-ethyltoluene 0.522 Ol-pinene b propanal 0.505 cis-2-octene b cyclohexane 0.493 cis-3-methyl-2-pentene b 2,4-dimethylpentane 0.451 cis-4-methy]-2-pentene b o-ethyltoluene 0.448 cyclohexene b cyclopentane 0.433 ethylcyclohexane b 2-methyl- 1-butene 0.423 3-methylcyclohexene b 2-methylheptane 0.409 trans-4-methyl-2-pentene b n-octane 0.389 trichloroethene b 4Adapted from Lurmann and Main (1992) bDetected, but below the limit to assign a percentage 12 Table 1.2. Studies on Secondary Aerosol Formation. COMPOUNDS FAC:NOx2 AEROSOL SPECIES |RESEARCHER |YEAR % IDENTIFIED Alkanes n-heptane <0.06 McMurry, Grosjean 1985 n-octane <0.001 Wang 1992 2,6-dimethylheptane 0.65 O'Brien 1975 cyclohexane <0.017 McMurry, Grosjean 1985 methylcyclohexane 9.2 Wang 1992 Aromatics benzene 0 multiple (incl. Izumi} 1990 toluene 1.0-3.0 Grosjean 1978 0.6-1.4 Leone 1985 2.1 Stern 1987 0.5-1.7 Gery 1985 2.3 Izumi 1990 6.4 Wang 1992 m-, o-, p-ethyltoluene 1.9, 1.4, 0.6 Izumi 1990 o-xylene 6.2 O'Brien 1975 m-xylene 2.9 Stern 1987 m-, o-, p-xylene 2.5-3.1, 2.1, Izumi 1990 0.73 ethylbenzene 0.6 Stern 1987 0.78 O'Brien 1975 2 Izumi 1996 n-propylbenzene 0.2 Izumi 1990 isopropylbenzene 1 Izumi 1990 1,2,3-trimethylbenzene [1.4 Izumi 1990 1,2,4-trimethylbenzene [0.6 Izumi 1990 1,3,5-trimethylbenzene | 1.2 Izumi 1990 2.1 Stern 1987 0.69-1,92 O'Brien 1975 Phenols o-cresol 0.5-14.0/.9> 2-hydroxy-3-nitrotoluene McMurry, Grosjean 1985 2-hydroxy-5-nitrotoluene 2-hydroxy-3,5-dinitrotoluene 4-hydroxy-2-nitrotoluene |8.6 3,5-dinitro-4-hydroxytoluene | McMurry, Grosjean 1985 Esters methoxybenzene 0.8 Izumi 1990 Olefins 1-hexene 0.34 /0.24b McMurry, Grosjean 1985 i-heptene 0.85 O'Brien 1975 gb hexanoic acid Grosjean 1984 1-octene 4.2 5-propyl furanone Wang 1992 heptanoic acid cyclopentene 1.0-5.9> succinic acid Hatakeyama 1987 glutaraldehyde 13 5-oxo-pentanoic acid glutaric acid cyclohexene 18.3 Izumi 1988 13d adipaldehyde Hatakeyama 1987 6-oxo-hexanoic acid adipic acid gluataraldehyde 5-oxo-pentanoic acid glutaric acid cycloheptene 4.0-10.05 glutaric acid Hatakeyama 1987 adipaldehyde 6-oxo-hexanoic acid adipic acid pimelaidchyde 7-oxo-heptanoic acid pimelic acid isoprene 0 Paulson 199] indene + O'Brien 1975 1,5-hexadiene 20.3 O'Brien 1975 1,6-heptadiene 69 O'Brien 1975 2-methyl-1,5-hexadiene [47.6 O'Brien 1975 1,7-octadiene 68 O'Brien 1975 10.3 Grosjean, Friedlander | 1979 2,6-octadiene 0.9 O'Brien 1975 Terpenes O-pinene 55 O'Brien 1975 38-55 Hooker 1985 18.36 pinonaldehyde Hatakeyama 1989 nor-pinonaldehyde pinonic acid nor-pinonic acid B-pinene 8 nopinone Pandis 1990 pinocamphone 13.8b nopinone Hatakeyama 1989 limonene >50 Schuetzle 1978 Other styrene 0.5 Izumi 1990 a-, B-methylstyrene 1.3-7.6, 1.0 Izumi 1990 4 Fractional aerosol coefficient (FAC) is the percentage of the mass concentration of aerosol formed to the initial mass concentration of the hydrocarbon precursor. aerosol from reactive organic gases ug m FAC = 100 3 initial reactive organic gases lg m © FAC determined from the photooxidation of the hydrocarbon with only ozone, rather than in the presence of nitrogen oxides. 14 CHAPTER 2 Secondary Organic Aerosol Formation from the Photooxidation of Aromatic Hydrocarbons. I. Aerosol Yields Abstract Outdoor smog chamber experiments have been performed to determine the secondary organic aerosol (SOA) formation potential of various C7, Cg, and Cg aromatics in sunlight-irradiated hydrocarbon-NOx mixtures. Measured aerosol yields from toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene were found to correlate with organic mass concentration according to semi-volatile gas/particle partitioning theory. Aerosol yields of the Co aromatics were greater than those of the Cg aromatics, with m-ethyltoluene resulting in the greatest yields. Toluene and ethylbenzene demonstrated some aerosol- forming potential, but the other aromatics produced significantly more SOA. 15 Introduction Urban aerosol frequently contains a substantial fraction of elemental and organic carbon (Solomon ef al., 1986; Turpin and Huntzicker, 1991; Rogge et al., 1991, 1993abcd). The organic carbon component arises from both direct emissions and photooxidation of gas-phase organics with subsequent gas-to-particle conversion of oxidation products. Evidence of secondary organic aerosol is suggested when the ambient organic to elemental carbon (OC/EC) ratio is higher than that at emission sources. During the 1987 Southern California Air Quality Study (SCAQS), Turpin and Huntzicker (1991) found that coincidence of high ozone levels with a lack of correlation between OC and EC profiles suggested significant secondary organic aerosol formation. In the pollution episode of 25-31 August 1987, Turpin and Huntzicker (1991) estimated the secondary organic aerosol contribution to be approximately 10% by mass of the total organic aerosol. Aerosol yield resulting from the oxidation of a gas-phase organic has been defined as the ratio of secondary aerosol produced (in terms of volume or mass concentration) to the amount of hydrocarbon reacted (Stern et al., 1987; Wang et al., 1992). Historically, smog chamber studies have provided yield data by allowing measurement of secondary organic aerosol (SOA) produced from the photooxidation of a hydrocarbon in the presence of nitrogen oxides in a controlled environment. Aromatic hydrocarbons have been extensively investigated because they are known to form secondary photooxidation products leading to aerosol formation, and all significantly contributed to the total gas-phase organic compound concentration in Los Angeles, as measured during SCAQS (Lurmann and Main, 1992). Table 2.1 summarizes previously reported aerosol yields of aromatic compounds (Izumi and Fukuyama, 1990; Grosjean et al., 1978; Leone et al., 1985; Stern et al., 1987; Gery et al., 1985; O'Brien et al., 1975; Grosjean, 1985). The first column lists the aerosol yields as reported in the literature and the second column lists recalculated fractional aerosol coefficients (FAC), according to the procedure outlined in Grosjean and Seinfeld (1989). 16 One of the notable features of the data in Table 2.1 is the wide range of reported yields for almost all aromatic precursors. Viewing secondary organic aerosol species as semi-volatile compounds and utilizing Pankow’s (1994ab) gas/particle partitioning absorption model, Odum et al. (1996) demonstrated that secondary organic aerosol yield is not a constant for an individual hydrocarbon, but rather is a function of the organic aerosol mass concentration present. The reason for this dependence is that the organic aerosol mass serves as the particulate-phase medium into which the gas-phase species are absorbed, and therefore the amount of organic aerosol mass directly affects the gas/particle partitioning. We report here the results of a series of smog chamber experiments performed to measure the aerosol yields of aromatic hydrocarbons during photooxidation in the presence of NOx: toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene. Gas/particle partitioning theory was applied to the above smog chamber experiments and found to adequately describe the results, providing further evidence for the applicability of semi-volatile gas/particle absorption theory to secondary organic aerosol formation. Experimental Outdoor Smog Chamber System The experiments were performed in a flexible, outdoor smog chamber, similar to that originally described by Pandis et al. (1991) and Wang et al. (1992). The chamber was constructed of 2 mil thick Teflon film. The chamber was operated such that two experiments could be conducted simultaneously. This dual-chamber mode was achieved by placing a PVC pipe across the chamber, effectively dividing it into two smaller chambers each with a volume of approximately 19 m3. The smog chamber was supported 0.6 m above the rooftop, allowing for circulation of air beneath the chamber and thereby 17 reducing warming of the chamber. The area underneath the chamber was painted black to lessen any reflection of radiation. The chamber contents were well-mixed due to the wind causing undulations in the flexible chamber walls. The night before an experiment, the chamber was covered with a black tarpaulin and inflated with purified air. Laboratory compressed air was passed through three packed beds. The first bed contained activated charcoal to remove hydrocarbons; the second contained Purafil for the removal of NOx from the air stream; and the last bed contained in equal parts silica gel and 13X molecular sieves to remove water and carbon dioxide. After passing through the three beds, the air was passed through a total particle filter and was then humidified to at least 15% relative humidity. The following morning the reactants were injected into the chamber. A known volume of the liquid hydrocarbon was injected into a glass bulb. The bulb was gently heated as air flowed through it to the chamber, evaporating the hydrocarbon into the air stream. Nitric oxide, nitrogen dioxide, and propene were injected into the chamber using cylinders (Matheson Gas Products Inc.) containing several hundred ppm of the gas in ultra-pure nitrogen. Propene was injected into the chamber in order to generate hydroxyl radicals from the chemistry of ozone addition to the propene molecule. Seed particles were added last to the chamber to minimize particle losses to the walls. The initial aerosol was generated by atomizing a dilute solution of ammonium sulfate. The aqueous ammonium sulfate droplets were dried and then passed through a 85Kr decharger prior to entering the chamber. After allowing the contents of the chamber sufficient time to mix and the initial gas-phase and aerosol phase measurements to stabilize, the cover was removed, exposing the chamber to sunlight and initiating the photochemical reactions. The gas-phase instruments and the data acquisition systems for both gas and particle measurements were indoors in a laboratory next to the chamber. The aerosol instruments were placed in a cart immediately adjacent to the Teflon chamber in order to minimize the 18 length of the aerosol sampling lines. The temperature inside the cart was maintained between 21 and 25 °C. The gas-phase sampling lines were Teflon, while the aerosol! lines were copper to minimize depositional losses. The gas-phase, on-line measurements included NO, NOx, 03 and the hydrocarbons of interest. Ozone was measured with a Dasibi model 1008-PC analyzer (Glendale, CA), which was calibrated by the South Coast Air Quality Management District (Diamond Bar, CA). NO and NOx were monitored with a Thermo Environmental Instruments Inc. (Franklin, MA) Model 42 chemiluminescence NO-NO2-NOx analyzer. The NOx analyzer was calibrated in-house using certified (t2% tolerance) cylinders of NO in oxygen-free nitrogen (Scott-Marrin Inc., Riverside, CA). Hydrocarbons were monitored by a Hewlett Packard 5890 gas chromatograph equipped with flame ionization detector (FID) and a DB-5 (30 m, 0.25 mm ID, 0.25 um phase thickness) column (J&W Scientific). Gas-phase samples were injected into the GC using a six-port valve (VICI, Valco Instruments Co. Inc., Houston, TX) to sample automatically every 15 minutes throughout the run. The gas chromatograph was calibrated after every experiment using certified (42% tolerance) cylinders (Scott-Marrin Inc., Riverside, CA) containing each hydrocarbon in nitrogen. The standard error in the O03 measurements was +2 ppb, and the resulting error in peak ozone measurements was significantly less than 1%. Rigorous statistical analyses of the NOx and hydrocarbon measurements were performed. The probable error in the NO, NO2, and NOx monitor values were typically +7, £18, and +11 ppb respectively. This error amounted to less than +2.4%, +13%, and +2.4% of the initial measured concentrations of NO, NO2 and NOx respectively. The probable errors in the hydrocarbon measurements ranged from +5 ppb to +103 ppb, which is £2% to +30% of the initial hydrocarbon concentrations. The error in the aerosol yields can be attributed to the error in the gas chromatograph measurements. The aerosol instrumentation included two differential mobility analyzers (DMA, TSI Model 3071) and two condensation nuclei counters (CNC, TSI model 3760). The DMAs 19 and CNCs were operated as scanning electrical mobility spectrometers (SEMS) (Wang and Flagan, 1990) and generated particle size distributions every minute with a size range of about 10 nm to 200 nm. The DMAs were calibrated with polystyrene latex particles (PSL) of known size, 0.198 um. The initial conditions for the smog chamber experiments are listed in Table 2.2. The initial hydrocarbon mixing ratios ranged from 200 to 900 ppb, and the initial propene mixing ratios ranged from 100 to 340 ppb. Propene was added to the smog chamber to enhance photochemical reactivity (Wang et al., 1992). It is important to note that although the initial hydrocarbon concentrations are one to two orders of magnitude greater than ambient levels, the hydroxyl radical chemistry of the aromatic is expected to be the same as under ambient conditions, and hence, the results are valid for atmospheric conditions. Initial hydrocarbon-NOx ratios ranged from 3 to 14 ppbC/ppb, similar to those measured during SCAQS (Lurmann and Main, 1992). Ammonium sulfate seed aerosol was used to encourage condensation of the secondary gas-phase products. Initial seed particles were introduced at a number concentration of approximately 2000 cm-3. The initial particle number concentration was lower than that in the ambient in order to allow observation of growth of the seed aerosol, as a measure of secondary aerosol formation. The initial particle size distribution included particles from 10 nm in diameter to about 200 nm, with the distribution generally centered at 65 nm. 20 Aerosol Yield Aerosol yield from the photooxidation of a hydrocarbon can be expressed in several ways. (See Table 2.1.) A convenient definition of yield is the ratio of the volume concentration of aerosol formed to the amount of hydrocarbon reacted. The aerosol yield Y is a function of time during photooxidation. Expressed in units tm3 cm-3 ppm-!, ¥/t) is then: V(t) ~~ Vo [HC], -[HC(t)] Y(t)= (1) where [HC] is the hydrocarbon concentration expressed in units of ppm, and Vo is the initial volume of seed aerosol expressed in units of um3 cm73, Given an aerosol density, the yield can also be expressed on a mass basis. Stern et al. (1987) assumed that the density of secondary organic aerosol was 1.0 gcm-3, and upon converting the hydrocarbon concentration from units of ppm to units of ig m7, the aerosol yield is expressed on a mass basis. Table 2.3 lists the densities and molecular weights of various species identified in secondary organic aerosol from smog chamber studies of aromatic photooxidation (Forstner ef al., 1996). A density of 1 g cmv is seen to be a reasonable approximation for the SOA products. Izumi and Fukuyama (1990) expressed aerosol yield on a carbon basis. They measured the aerosol density to be 0.49+0.02 gC cm-3, and to be largely independent of the particular hydrocarbon. The fraction of hydrocarbon reacted was also expressed on a carbon mass basis and the aerosol carbon yield (Y¢) is: Yo(t) = 0.49 ( V(t) - Vo) fo ( {HC]o -[HC(t)] ) where fc is a constant to convert hydrocarbon concentration in units of ppm to carbon mass (2) concentration. By assuming an average molecular weight of the species in the particle phase to be 150 g mol"!, Izumi and Fukuyama’s aerosol density can be placed on a mass basis and is approximately 0.9 g cm-3. Although Stern et al. (1987), Wang et al. (1992), and Izumi and Fukuyama (1990) used similar approaches to determine aerosol yield for several aromatics, they did not arrive at consistent yields, as shown in Table 2.1. It 21 appears that the above definitions of aerosol yield do not fully account for the complex processes involved in secondary organic aerosol formation. Odum et al. (1996) departed from the above definitions of aerosol yield as a constant parameter, and considered secondary aerosol formation in the framework of Pankow’s (1994ab) gas/particle partitioning absorption model. In this model the production of secondary organic aerosol is controlled by an equilibrium partitioning of the semi-volatile compound between the gas-phase and the organic matter phase. Then the partitioning of gas-phase organics into the particle phase may occur even when the gas-phase partial pressure of a compound is below its saturation vapor pressure. Gas/particle partitioning is represented by a partitioning constant for compound i: _ F Lom = (3) A; TSP where TSP is the concentration of total suspended particulate matter (ug m7), and F Lom: and Aj are the particulate-associated (ng m-3) and gaseous concentrations (ng m-3) of compound i , respectively. The partitioning constant can then be defined as: ; Fiom L a el Kom A; M, (4) where K'om, is a partitioning coefficient (m3 ugly, Mo is the organic mass concentration (ug m-3), and F i,om is the concentration of compound i in the organic matter phase (ng m3). By assuming that the total concentration of compound i in the gas-phase and in the particle phase is proportional (04) to the amount of parent hydrocarbon that has reacted, Odum et al. (1996) developed an expression for the aerosol yield using equations (1) and (4), . a.K! Y(t) =M (t) > tom (5) oO i 1+ K' M(t) om 8) where Mo(t) denotes the total organic aerosol mass concentration at time f, oj is the stoichiometric coefficient relating the concentration of hydrocarbon reacted to the total 22 concentration of product formed, and K%p)y is the partitioning coefficient. This expression demonstrates that aerosol yield is a function of the organic mass concentration present in the smog chamber. Odum et al. (1996) calculated the organic aerosol mass concentration from the aerosol volume concentrations measured during their experiments, assuming a density of 1.0 g cm-3, and then fitted parameters (a), 02, K! om, K2 om) to the data. A two-product model was found to be necessary to fit the behavior of the system. A one- product model is insufficient to represent the data, and a three-product model provides an unnecessary amount of freedom. In this study, the aerosol yield was calculated according to equation (1). Particle size distributions were measured with a Scanning Electrical Mobility Spectrometer (Wang and Flagan, 1990). The data were corrected for wall losses (see Appendix at end of chapter), then integrated to determine the secondary aerosol volume concentration, V(t), and converted to a mass basis assuming an aerosol density of 1.0 g cm73. All data to be presented have an uncertainty associated with each measured aerosol yield. This error arises primarily from uncertainty in the hydrocarbon measurements, which themselves result from the inconsistency of the gas chromatograph response. The measured aerosol volume is virtually entirely secondary organic product, that is V(t) >> Vy. Since the relative humidity of the smog chamber was typically 30% or less at temperatures around 303K, water is not likely to be present in the aerosol phase, and the initial volume of seed aerosol is on the order of 0.01% to 1% of the final aerosol volume. 23 Measured Aerosol Yields Fifty-four individual outdoor smog chamber experiments were run over 27 days in 1994 (Table 2.2). Gas/particle partitioning theory suggests that Y(t) should depend on Mo(t) according to equation (5). Thus, yield data will be presented as Y(t) versus M,(t). In the ensuing figures, not all experiments are shown in order for clarity in the region near the origin. SOA yields from individual experiments for p-ethyltoluene are shown in Figure 2.1. The solid line in Figure 2.1, and those in later figures, was generated from equation (5) using a two-product model, where a@/, 2, K! on and K2om were fitted to the data. The best fit parameters for each of the aromatics are listed in Table 2.4. Figure 2.2 shows yield versus organic mass concentration for individual 1,2,4-trimethylbenzene experiments along with the line generated from equation (5) using the values for a7], a2, K! om and K2om of Odum et al. (1996). Data from p-xylene experiments are shown in Figure 2.3. The discrepancy between the 21 August experiment and the 23 August can be explained by considering the effect of temperature. During the course of an experiment, the formation of SOA typically occurs in the afternoon. Afternoon temperatures were between 34 to 38 °C on 23 August and between 36 to 40 °C on 21 August. At higher temperatures, the vapor pressures of the secondary organics increase; consequently, gas/particle partitioning favors the gas phase, and SOA yields decrease. Hence the yields for the 21 August experiment are lower. Aerosol yields for m-ethyltoluene experiments are shown in Figure 2.4. Again, a single curve of yield against organic mass concentration results. Ethylbenzene and toluene SOA yields are shown in Figure 2.5. As compared to m-xylene, for example, insufficient secondary organic aerosol formed from toluene and ethylbenzene to generate enough data to fit parameters to yield curves. The values for a7, 02, K! om, and K2om for toluene and ethylbenzene given in Table 2.4 must consequently be viewed as provisional. Individual m-xylene experiments are shown in Figure 2.6, along 24 with the fit of Odum et al. (1996). The data conform to equation (5) and closely match Odum et al.'s (1996) fit with the exception of the experiment of 4 September. Whereas a possible reason for this discrepancy could be the effect of temperature, the experiments on 19 and 21 August and 4 September were conducted at similar afternoon temperatures. A different reason could be rooted in the assumption that the amount of SOA product is proportional to the amount of aromatic reacted. Odum ef al. (1996) noted that the products must react at similar rates as the parent aromatic in order for this assumption to be correct. It is possible that on 4 September this assumption does not hold, and that the products are not reacting as quickly as the parent aromatic, allowing for the accumulation of product and hence greater yields. The difference in peak ozone concentrations (see Table 2.2) between the 4 September and the August m-xylene experiments indicates a difference in reactivities of the smog chamber on those days, and suggests that the above explanation is plausible. The difference in aerosol yield for the 21 and 23 August p-xylene experiments may also be attributed to the secondary products not reacting at a rate similar to that of p-xylene itself. Figure 2.7 compares the best fit parameters of equation (5) for all aromatics. The inset in Figure 2.7 is the region from 0 to 5 pg m3 of SOA with only toluene, ethylbenzene, p-xylene, m-ethyltoluene, and p-ethyltoluene shown. The greatest yields were attained with m-ethyltoluene. Overall, the Co aromatics have greater yields than the Cg aromatics. Because the first generation photooxidation products of C9 aromatics will have in general one more carbon than the Cg products, these organics should have lower vapor pressures thereby partitioning more into the particle-phase. Hence, the greatest yields were attained with m-ethyltoluene, then p-ethyltoluene, and then 1,2,4-trimethylbenzene. The hydroxyl radical rate constant for 1,2,4-trimethylbenzene is 32.5 + 1.1 x10-12 ¢m3 molecule-! sl, 17.0 + 3.4 for m-ethyltoluene, and 11.3 + 2.3 for p-ethyltoluene. It might be anticipated that 1,2,4-trimethylbenzene would exhibit the highest yields since it is the most reactive of the Cg aromatics. If, however, the photooxidation products of 1,2,4-trimethylbenzene are 25 themselves highly reactive with hydroxy! radicals as compared to the photooxidation products of m- or p-ethyltoluene, then there would be less opportunity, before subsequent reaction for the 1,2,4-trimethylbenzene products, to accumulate and partition into the particle phase. Also, the 1,2,4-trimethylbenzene products may be more volatile than the photooxidation products of m- or p-ethyltoluene, and hence will partition less into the particle phase, thereby decreasing aerosol yield. Although the toluene fit falls on the 1,2,4-trimethylbenzene fit, and the ethylbenzene fit falls on the m-xylene fit, based on the available data, the only conclusion that can be drawn is that toluene and ethylbenzene exhibit smaller aerosol-forming potential compared to the other aromatics studied. Initially the SOA yields of m-xylene exceed those of p-xylene, until the organic mass concentration reaches approximately 30 ig m-3, and then p-xylene yields are greater. No particular mechanistic conclusion can be drawn from this behavior at this time. For the other aromatics, when the particle size distributions grew beyond the range of the SEMS, the data are limited to a smaller range of organic mass concentrations, and consequently we cannot determine if other yield curves cross. Conclusions A series of outdoor smog chamber experiments were performed during the summer of 1994 to measure the secondary organic aerosol yields of toluene, ethylbenzene, m-xylene, p-xylene, m-ethyltoluene, p-ethyltoluene and 1,2,4-trimethylbenzene. For all aromatics, the aerosol yield was found to correlate with organic mass concentration according to semi- volatile gas/particle partitioning theory. The greatest yields were attained, in order, from m-ethyltoluene, p-ethyltoluene, 1,2,4-trimethylbenzene, and m-xylene and p-xylene. Insufficient data for toluene and ethylbenzene were available to draw definitive conclusions. 26 Appendix: Wall Loss Measurements A theory of wall deposition of particles in vessels was developed by Crump and Seinfeld (1981), who developed a general theory for the rate of aerosol deposition due to turbulent diffusion, Brownian diffusion, and gravitational sedimentation in a turbulently mixed vessel. McMurry and Rader (1985) extended this theory to include electrostatic effects, typically associated with Teflon smog chambers. These analyses resulted in a comprehensive model of particle loss in smog chambers, accounting for particle transport by convection, Brownian diffusion, gravitational sedimentation, and electrostatic drift. Charged particles are lost more quickly to smog chamber walls than neutral particles, and consequently, the wall deposition rates of particles are time dependent because charged particles are removed preferentially at first. McMurry and Rader (1985) applied their model to calculate size-dependent wall deposition rates in a Teflon film smog chamber, and found that their model was in good agreement with the experimental wall loss data. Rather than attempting to incorporate McMurry and Rader's model directly, in the present study an empirical expression was found to correlate well with the significantly more complex model! of McMurry and Rader. The wall loss expression was determined from three experiments which were performed to measure the loss rates of particles in the Caltech outdoor smog chamber. Ammonium sulfate particles ranging in diameter from 15 nm to 200 nm (i.e., the seed aerosol in the experiments) were injected into the bag at concentrations similar to those used in the experiments. Using the SEMS instruments discussed above, the particle size distributions were measured over a period of five hours. The particles were separated into ten size bins, with bin 1 having a nominal diameter of 13.5 nm, bin 2 of 17.8 nm, bin 3 of 23.5 nm, bin 4 of 31.0 nm, bin 5 of 41.0 nm, bin 6 of 56.0 nm, bin 7 of 75.0 nm, bin 8 of 104 nm, bin 9 of 143 nm, and bin 10 of 187 nm. The SEMS inverted data for each size bin were then averaged over 10 min intervals. Figure 2.8 shows the deposition rate of particles for one experiment expressed as the fraction of the 27 initial particle concentration as a function of time. From these plots, a deposition rate (k, min- 1) was determined for each size bin. Similar rates were found for the other experiments. Figure 2.9 shows the deposition rate as a function of particle size. Points for the individual experiments are shown as well as an averaged data set. An expression was fitted to the averaged data with the form: k = 1913.54375 + 13.4646 log Dp + 9.16105 (log Dp) + 1.8378 (log Dp)? ] (6) The data in Figure 2.9 closely resemble the results of McMurry and Rader (1985). The above expression was then used to correct the SEMS inverted data for particle losses to the chamber walls after accounting for multiple-charging effects. The deposition rate k was used to calculate the number of particles lost in a period of time. This loss was then added to the measurements made at that time. Acknowledgments This work was supported by U.S. Environmental Protection Agency Exploratory Environmental Research Center on Airborne Organics (R-819714-01-0), National Science Foundation grant ATM-9307603, the Coordinating Research Council (A-5-1), and the Chevron Corporation. 28 References Crump J. G. and Seinfeld J. H. (1981) Turbulent deposition and gravitational sedimentation of an aerosol in a vessel of arbitrary shape. J. Aerosol Sci. 12(5), 405- 415. Forstner H. J. L., Seinfeld J. H. and Flagan R. C. (1996) Secondary organic aerosol from the photooxidation of aromatic hydrocarbons: II. molecular composition. (Accepted for publication in Environmental Science and Technology). Gery M. W., Fox D. L., Jeffries H. E., Stockburger L. and Weathers W. S. (1985) A continuous stirred tank reactor investigation of the gas-phase reaction of hydroxyl radicals and toluene. Int. J. Chem. Kinetics 17, 931-955. Grosjean D. (1985) Reactions of o-cresol and nitrocresol with NO, in sunlight and with ozone-nitrogen mixtures in the dark. Environ. Sci. Technol. 19, 968-974. Grosjean D. and Seinfeld J. H. (1989) Parameterization of the formation potential of secondary organic aerosols. Atmospheric Environment 23, 1733-1747. Grosjean D., Van Cauwenberghe K., Fitz D. R. and Pitts J. N. J. (1978) Photooxidation products of toluene-NO, mixtures under simulated atmospheric conditions. Amer. Chem. Soc. Div. Envir. Chem. Preprints 18, 354-356. Izumi K. and Fukuyama T. (1990) Photochemical aerosol formation from aromatic hydrocarbons in the presence of NO,. Atmospheric Environment 24A, 1433-1441. Leone J. A., Flagan R. C., Grosjean D. and Seinfeld J. H. (1985) An outdoor smog chamber modeling study of toluene-NO, photooxidation. Int. J. Chem. Kinetics 17, 177-216. 29 Lurmann F. W. and Main H. H. (1992) Analysis of the ambient VOC data collected in the Southern California Air Quality Study. (Final report ARB Contract No. A832-130.) California Air Resources Board, February 28. McMurry P. H. and Rader D. J. (1985) Aerosol wall losses in electrically charged chambers. Aerosol Sci. Technol. 4, 249-268. O'Brien R. J., Holmes J. R. and Bockian A. H. (1975) Formation of photochemical aerosol from hydrocarbons: chemical reactivity and products. Environ. Sci. Technol. 9, 568-576. Odum J. R., Hoffmann T., Bowman F., Collins D., Flagan R. C. and Seinfeld J. H. (1996) Gas/particle partitioning and secondary organic aerosol yields. Environ. Sci. Technol. 30, 2580-2585. Pandis S. N., Paulson S. E., Seinfeld J. H. and Flagan R. C. (1991) Aerosol formation in the photooxidation of isoprene and B-pinene. Atmospheric Environment 25A, 997- 1008. Pankow J. F. (1994a) An absorption model of gas/aerosol partitioning involved in the formation of secondary organic aerosol. Atmospheric Environment 28, 189-194. Pankow J. F. (1994b) An absorption model of gas/particle partitioning of organic compounds in the atmosphere. Atmospheric Environment 28, 185-188. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1991) Sources of fine organic aerosol. 1. charbroilers and meat cooking operations. Environ. Sci. Technol. 25(6), 1112-1125. 30 Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993a) Sources of fine organic aerosol. 2. noncatalyst and catalyst-equipped automobiles and heavy-duty diesel trucks. Environ. Sci. Technol. 27(4), 636-651. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993b) Sources of fine organic aerosol. 3. road dust, tire debris, and organometallic brake lining dust: roads as sources and sinks. Environ. Sci. Technol. 27(9), 1892- 1904. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993c) Sources of fine organic aerosol. 4. particulate abrasion products from leaf surfaces of urban plants. Environ. Sci. Technol. 27(13), 2700-2711. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1993d) Sources of fine organic aerosol. 5. nautral gas home appliances. Environ. Sci. Technol. 27(13), 2736-2744. Solomon P. A., Fall T., Salmon L., Cass G. R., Gray H. A. and Davidson A. (1986) Chemical characteristics of PMyg aerosols collected in the Los Angeles area. JAPCA 39(2), 154-163. Stern J. E., Flagan R. C., Grosjean D. and Seinfeld J. H. (1987) Aerosol] formation and growth in atmospheric aromatic hydrocarbon photooxidation. Environ. Sci. Technol. 21, 1224-1231. Turpin B. J. and Huntzicker J. J. (1991) Secondary formation of organic aerosol in the Los Angeles basin: a descriptive analysis of organic and elemental carbon concentrations. Atmospheric Environment 25A, 207-215. 31 Wang S. C. and Flagan R. C. (1990) Scanning electrical mobility spectrometer. Aerosol Sci. Technol. 13, 230-240. Wang S.C., Paulson S. E., Grosjean D., Flagan R. C. and Seinfeld J. H. (1992) Aerosol formation and growth in atmospheric organic/NO, systems-I. outdoor smog chamber studies of C7- and Cg- hydrocarbons. Atmospheric Environment 26A, 403-420. 32 0.05 l l l l [J 9/02/94 A 9/10/94 —— Fit to equation (5) eo r_0.03 ug m—~/ug m SOA yield ( o fe nD Oo 7) eed, 0.00 “al l | | l O 5 10 15 20 25 30 : : -3 organic mass concentration (ug m-) Figure 2.1. Time dependent SOA yields of individual p-ethyltoluene experiments as a function of organic mass concentration (Mo(t)). Equation (5) was fitted to the experimental data using a two-product model. Dates of experiments indicated (see Table 2.2). 33 0.04 T T i O 8/27/94 1 9/04/94 i A 9/16/94 0.03 VY 10/06/94 1] = © 10/16/94 Side B > + 10/18/94 1 oe * 10/30/94 E —— Fit from Odum et al. 2 0.02 Oo @ ~_ <x 0 ” 0.01 0 5 10 15 20 organic mass concentration (ug m”) Figure 2.2. Time dependent SOA yields as a function of Mo(t) for 1,2,4-trimethylbenzene. The fit from Odum et al. (1996) is included. Dates of experiments indicated (see Table 2.2). 34 0.14 I O 8/21/94 LJ 8/23/94 0.12F- A _ 9/08/94 7 oo —— Fit to equation (5) = with 8/23 data 0.10 --- Fit to equation (5) — > with 8/21 and 9/08 data a e 0.08 - _- _ oO) -c ” & ae ro) 0.06 - a ° o ° > <X0.04- O Al Wa . 0.02 Z zi . py = 0.008 | | | J | O 20 40 60 80 100 120 : . -3 organic mass concentration (ug m -) Figure 2.3. Time dependent SOA yields as a function of M(t) for p-xylene. Equation (5) was fitted to the experimental data for 21 August and 23 August using a two-product model. Dates of experiments indicated (see Table 2.2). 35 0.07 [i 9/10/94 0.06- A 10/06/94 7 _ ~ O 10/22/94 Me —— Fit to equation (5) = 0.05 T i - =. o- = 0.04 = > 1 = 5 0.03 _ 2 > <x 0.02 _ O ep) 0.01 - 0.006 | | | ! O 5 10 15 20 25 . . -3 organic mass concentration (ug m ~) Figure 2.4. Time dependent SOA yields of individual m-ethyltoluene experiments as a function of Mo(t). Equation (5) was fitted to the data using a two-product model. Dates of experiments indicated (see Table 2.2). 36 0.005 I ] 0.004 — = oe) ~ - 0 _ 0.003 - 4 = 7 , (@)) T v7 = -T A,’ = _T 4, @ 0-002 9/14/94 Ethylbenzene | > () 8/25/94 Toluene 5 A 9/02/94 Toluene 0.001 —— Fit to equation (5) 4 for Ethylbenzene ---- Fit to equation (5) for Toluene | | 2 3 4 . . -3 organic mass concentration (ug m~) Figure 2.5. Time dependent SOA yields of individual ethylbenzene and toluene experiments as a function of Mo(t). Equation (5) was fitted to the data using a two-product model. Dates of experiments indicated (see Table 2.2). 0.12 -3 -3 ug m /ug m~) fs ° ° o) (e) = © (ee) (@) SOA yield ( ) © ms 37 aIe->Oo 8/19/94 8/21/94 9/04/94 10/20/94 Fit from Odum et al. - Fit to equation (5) 20 40 80 ; . -3 organic mass concentration (ug m_—) 100 Figure 2.6. Time dependent SOA yields of individual m-xylene experiments as a function of Mo(t). The fit from Odum ef al. (1996) is included. Dates of experiments indicated (see Table 2.2). 0.10 ) ° 0.08 . -3 | yield (ug m of ug m © io) aS ‘)) SOA o fe) nN 38 I I I T toluene 0.020 ——— tne 1,2,4-trimethylbenzene , weeenenaseeesnces ethylbenzene J ---— m-ethyitoluene 0.010 cS - _| — - — p-ethyltoluene Cpt aan p-xylene 0.000 ! —-—-- m-xylene O 5 Le a —_— * a 4 ea / ae f “" _ _”" / oa _- ”" / ° 7 a - _ ” / / _-- -”* = / y ’ - “ /, ? we . a“ 4 f oye Peon fe “ . “7 4 ly 167 077 We Yer 0.00 Wr : | | | 20 40 60 80 100 : . -3 organic mass concentration (ug m_) Figure 2.7. Best fits of correlations of yield with organic mass concentration for all aromatics. 39 [-) Zz . S TERRE Ee 22 29005 > 9 TERK Sk YUH RMS x TLE mats n c PK RAL KY V * & . AR ORS 6 a * ¥Y RRER- Q x 2 5r OO qo An YVg *™ x K>- xX xy)? © ae An Yuvy * Fr ky = 4 A Vv “Ss c ie) O4 Ay Vivo 3) 37 O Oo “AAA Yv9 = A V 8 ol O Og A, A co) ome oo, Ana = O go ar G © ) 6.0.1 - O 13.5 nm _ FO 178mm 50° [OG & 7h A 23.5 nm one 5 «(O o ‘€ SF V 31.0 nm O og _ °— <= 41.0 nm O fe) 4F 0 56.0 nm Oo 5 Oo c 4 © 75.0 nm O Coo S + 104 nm ro) 3 >. 143 nm O a * 187 nm L 1 4 L | i L L L | 1 L L } | it 1 0 100 200 300 time (min.) Figure 2.8. Deposition rate of particles expressed as a fraction of the initial particle concentration varying with time. k (min’’) 40 0.7 T oe | ee) ee ee ne | \o - o O A bd oY ~ ’ . >) 0.01 \, 5 q 8 GN po a\. ja ote ry 3 rfon a ween i NOY ae A 9) A A 0.001 --- Q : po A deposition rate for 09/25/94 —— particle loss experiment — © deposition rate for 11/05/94 a particle loss experiment (1 deposition rate for 11/12/94 = particle loss experiment 4 -@- averaged data — fit i iT jt iI 0.0001 2 3 4 5678 2 3 45678 0.01 0.1 1 Figure 2.9. Deposition rate as a function of particle size. 41 Table 2.1. Summary of literature on aerosol yields of aromatic precursors. AROMATICS AEROSOL FACS (%) SOURCE YIELD> (%) benzene 0 0 (Izumi and Fukuyama, 1990) toluene 37d 1.0-3.0 (Grosjean et al., 1978) 2-6° 0.6-1.4 (Leone et al., 1985) 4.gf 2.1 (Stern et al., 1987) 1.4-6,2¢ 0.5-1.7 (Gery et al., 1985) 3.08 2.3 (zumi and Fukuyama, 1990) 18.6 6.4 (Wang et al., 1992) m-, o-, p-ethyltoluene 3.7, 3.3, 1.5 1.9, 1.4, 0.6 (Izumi and Fukuyama, 1990) o-xylene gd 6.2 (O'Brien et al., 1975) m-xylene 3.5 2.9 (Stern et al., 1987) m-, O-, p-xylene 2.4-2.6, 2.7, 0.95] 2.5-3.1, 2.1, 0.73] (zumi and Fukuyama, 1990) ethylbenzene 1.9 0.6 (Stern et al., 1987) 1 0.78 (O'Brien et al., 1975) 3.1 2.0 (Izumi and Fukuyama, 1990) n-propylbenzene 0.98 0.2 (Izumi and Fukuyama, 1990) isopropylbenzene 2.3 1.0 (Izumi and Fukuyama, 1990) 1,2,3-trimethylbenzene 2.2 1.4 (Izumi and Fukuyama, 1990) 1,2,4-trimethylbenzene 1.1 0.6 (Izumi and Fukuyama, 1990) 1,3,5-trimethylbenzene 1.8 1.2 (Izumi and Fukuyama, 1990) 2.4 2.1 (Stern et al., 1987) 0.5-14 0.69-1.92 (O'Brien et al., 1975) o-cresol 5.1-44,5h 0.5-14.0 (Grosjean, 1985) 4-hydroxy-2-nitrotoluene 57 8.6 (Grosjean, 1985) styrene 0.3 0.5 (Izumi and Fukuyama, 1990) a-, B-methylstyrene 0.7-4.9, 0.57 1.3-7.6, 1.0 (Izumi and Fukuyama, 1990) methoxybenzene 2.7 0.8 (Izumi and Fukuyama, 1990) mgeg o> oO & This table is an updated version of the literature summary found in Grosjean and Seinfeld (1989). Aerosol yield as reported in the literature for the aerosol formation from the photooxidation of the precursor in the presence of NOx. FAC is the fractional aerosol coefficient as defined by Grosjean and Seinfeld (1989). The yields reported in the literature were recalculated according to the conventions and assumptions outlined in the aforementioned paper. The FAC of an aerosol precursor is the ratio of the aerosol (Lg m3) from reactive organic gases to the initial reactive organic gases, also in units of ug m3. This ratio is expressed as a percentage. Yield reported as an aerosol light scattering coefficient, bscat, in units of 104 ml, Yield reported as a fraction of the initial carbon present. Yield reported as defined by equation (1), assuming an aerosol density of 1.0 ¢ cm"3, Yield reported as defined by equation (2). Yield reported as defined by equation (1), but assuming an aerosol density of 1.3 g em™3. Yields also corrected for wall losses. 42 Table 2.2. Initial conditions of outdoor smog chamber experiments. aromatic date | temperature |initial| initial |initial)initial] initial | initial | peak {HC] | [C3H6] | [NO] | [NO2]] HC/NO,|particles| [03] ratio °C ppb | ppb ppb | ppb | ppbC/ppb| cm 3 | ppb toluene 0819b 35-37 163 ~— 403 199 2.6 880 595 0825b 34-38 377 139 431 184 5.0 185 487 0902b 35-39 558 186 446 256 6.5 2000 314 0930b 28-30 297 160 393 161 4.6 10420 | 425 m-xylene 0819a 35-37 740 _ 438 216 11.2 TAS 1140 0821a 38-40 648 122 375 189 9.8 2600 1092 0904a 35-38 565 190 328 142 10.8 3250 945 1020a 23-26 388 284 353 178 75 13000 | 784 1109b 18-22 860 152 377 191 13.8 2150 400 p-xylene 0821b 36-40 AT] 156 381 185 7.5 1400 826 0823b 34-38 442 105 367 164 7.3 1360 756 0908a 31-36 1082 223 393 255 14.9 2290 868 0912a 35-39 414 140 349 146 75 2000 510 0921a 24-29 547 299 368 193 9.4 3500 500 ethylbenzene 0825a 34-37 468 112 411 179 6.9 220 256 0827a 35-38 171 228 549 227 2.6 3300 316 0906b 32-36 246 176 373 197 6.5 2270 653 0912b 35-39 326 138 346 141 6.2 1800 168 0914a 33-36 272 159 336 183 5.1 4530 520 m-ethyltoluene |0906a 32-37 258 196 372 186 5.2 2800 1034 0910b 34-36 220 219 379 186 4,7 2180 935 0919b 29-32 437 43 424 192 7.3 1250 788 1006a 32-35 193 184 373 180 4.1 4330 850 1020b 22-26 187 282 321 174 5.1 2520 647 1022a 18-30 419 77 337 188 4.8 1800 419 1104a 18-24 434 165 367 191 7.9 2950 666 p-ethyltoluene |0829b 35-38 229 242 521 250 3.6 2500 807 0902a 35-39 270 212 508 284 4.0 760 649 0910a 34-36 423 204 358 203 7.0 2750 667 1010b 26-30 279 223 357 172 6.4 4380 650 1101a 20-29 271 451 367 186 6.9 1360 316 1,2,4-trimethyl- |0827b 35-38 215 214 486 193 3.8 5500 1362 benzene 0904b 35-38 310 201 384 188 5.9 4500 1120 0916b 30-37 263 222 430 223 4.6 2630 1037 0921b 24-29 220 275 424 195 4.8 2100 950 1006b 32-35 437 170 400 185 8.0 2790 950 1016a 27-30 511 304 438 220 8.5 4080 936 1016b 27-30 420 258 407 203 9.1 2300 922 1018b 26-29 522 293 405 203 9.2 4347 927 1030b 20-25 450 175 332 173 9.1 4910 696 43 Table 2.3. Densities and molecular weights of typical compounds in secondary organic aerosol. Compound in SOA@ molecular weight density g mol! gem 2,5-furandione 98.06 1.31 2,5-hexanedione 114.14 0.97 3'-methylacetophenone 134.18 0.99 3-ethylbenzoic acid 150.18 1.04 3-methyl-2,5-furandione 112.08 1.25 4'-methylacetophenone 134.18 1.01 acetophenone 120.15 1.03 benzaldehyde 106.12 1.04 benzoic acid 122.13 1.27 dihydro-2,5-furandione 100.08 1.23 dihydro-5-methyl-2(3H)-furanone 100.12 1.06 m-tolualdehyde 120.15 1.02 m-toluic acid 136.15 1.06 p-tolualdehyde 120.15 1.02 4Refer to Forstner et al. (1996) for a complete list of the species identified in aromatic secondary organic aerosol. 44 Table 2.4. Parameters of fits to equation (5). aromatic Oy Klom 2) K*om (ug m-3/g m-3)| (M? BE") |g me3/ug m-3)] (mS Hg") p-ethyltoluene 0.164 0.0977 0.291 0.00410 p-xylene 8/23/94, 0.000785 2.524 0.809 0.00204 8/21/94 + 9/08/94) 0.000212 14.5 0.447 0.00183 m-ethyltoluene 0.00591 1.41 4.73 0.000443 m-xylene (Odum et al., 1996) 0.03 0.032 0.167 0.0019 9/4/94 0.00182 0.300 0.499 0.00349 1,2,4-trimethylbenzene (Odum et al., 1996) 0.0324 0.053 0.166 0.002 toluene 0.0348 0.0627 0.000585 0.0000657 ethylbenzene 0.0219 0.0170 0.273 0.00311 45 CHAPTER 3 Secondary Organic Aerosol from the Photooxidation of Aromatic Hydrocarbons: II. Molecular Composition Hali J.L. Forstner, Richard C. Flagan, and John H. Seinfeld* Department of Chemical Engineering California Institute of Technology Pasadena, CA 91125 Abstract Outdoor smog chamber photooxidations to determine the molecular composition of secondary organic aerosol (SOA) from toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene in sunlight-irradiated hydrocarbon-NO x mixtures are reported. Gas-phase mechanisms leading to the observed products are proposed. Unsaturated anhydrides (2,5-furandione, 3-methyI-2,5- furandione, 3-ethyl-2,5-furandione) are predominant components of aerosol from all the aromatics, an observation that is consistent with gas-phase aromatic mechanisms involving ring-fragmentation. Saturated anhydrides were also detected in significant quantities, which could result from the hydrogenation of the furandiones in sunlight in the particle phase. “To whom correspondence should be addressed. (Accepted for publication in Environmental Science and Technology.) 46 Introduction Hydrocarbons are emitted to the troposphere from anthropogenic and biogenic sources. Anthropogenic sources comprise organics such as alkanes, alkenes, aromatics, and carbonyls, while biogenic sources include organics such as terpenes and sesquiterpenes. The atmospheric photooxidation of organics yields oxygenated and nitrated products that, depending on their properties, partition between the gas and particulate phases, resulting in secondary organic aerosol (SOA) formation. The atmospheric chemistry of larger organic compounds is sufficiently complex that a spectrum of condensable and non-condensable products form from a single hydrocarbon precursor. The recent work of Pankow (1994ab) on semi-volatile organic gas/particle partitioning theory and the experimental evidence of Odum et al. (1996) and Forstner (1996) establishes that vapor pressure alone does not determine to what extent a vapor species will partition into the particle phase. The organic particulate mass serves as the medium into which the gas-phase species are absorbed, and thereby the amount of organic particulate mass directly affects the gas/particle partitioning. A consequence of this is that products with relatively high vapor pressures may well exist, in part, in the particle phase. Aromatics are particularly important constituents of urban and regional atmospheric chemistry (Lurmann and Main, 1992); additionally, most have been identified as aerosol precursors (Stern ef al., 1987; Wang et al., 1992; Izumi and Fukuyama, 1990; Odum et al., 1996; Forstner, 1996). Although the initial reactions of aromatics with OH are reasonably well understood, those beyond the first few steps in the NOx-air photooxidation remain uncertain (Atkinson, 1994). Typically, less than 50% of the reacted carbon has been identified in photooxidation product studies of toluene, p-xylene, and m-xylene (Atkinson, 1994). Elucidation of the photooxidation mechanisms of aromatics remains crucial for understanding their contribution to ozone and other oxidized product formation and to eventual formation of SOA (National Research Council, 1991). Although the focus of this 47 work was the composition of secondary organic particulates, it confirms first generation product identification (Atkinson, 1994), and in particular it corroborates the identification of dicarbonyls and anhydrides (Bierbach et al., 1994). Additional new product information for two aromatics, ethylbenzene and p-ethyltoluene has been obtained. Finally, the original identification of saturated anhydrides from some aromatic precursors is suggestive of photochemically-driven particle-phase hydrogenation. The present study represents a comprehensive effort to determine the composition of aromatic secondary particulates. The goals are to assess aromatic photooxidation mechanisms by identifying particle-phase products, and to obtain molecular product information allowing future development of quantitative prediction of SOA formation. Few studies have attempted to systematically identify components of secondary organic particulates. The current study has identified species in aromatic secondary aerosol, thereby providing compelling evidence for the semi-volatile organic gas/particle partitioning theory of Pankow (1994ab). The identified species in the secondary organic particulates have high vapor pressures, such that condensation as the mechanism to the particle phase is precluded. A logical mechanism by which these species can exist in the particle phase is the establishment of an equilibrium between the gas-phase concentration and the particulate organic mass concentration. A series of outdoor smog chamber aromatic-NOx photooxidations were performed to generate secondary organic aerosol. The aromatics studied were toluene, m-xylene, p- xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene. After a description of the experiments and the analytical method, we summarize the species identified in the secondary organic particulates from the above aromatics and discuss mechanisms leading to these products. 48 Experimental Secondary Organic Aerosol Sample Generation. The 60 m> outdoor smog chamber facility has been described previously (Wang et al., 1992; Forstner, 1996; Odum et al., 1996). Experiments were performed over the summers of 1993 and 1994. A summary of experiments performed in 1994 is given in Forstner (1996). Initial hydrocarbon mixing ratios ranged from 200 to 900 ppb, and initial propene mixing ratios ranged from 100 to 340 ppb. Propene was added to the mixture to enhance photochemical reactivity (Wang ef al., 1992). Initial hydrocarbon-NOx ratios ranged from 3 to 14 ppbC/ppb, similar to those observed in the South Coast Air Basin of California (Lurmann and Main, 1992). Ammonium sulfate seed aerosol was added to encourage condensation of the secondary gas-phase products. In the 1993 experiments, an 8 m> outdoor Teflon chamber was used (Table 3.1). Initial hydrocarbon mixing ratios ranged from 2 to 8 ppm, and initial propene mixing ratios were approximately | ppm. Hydrocarbon-NOx ratios were at least 25 ppmC/ppm, a level that has been previously found to be optimal for secondary organic aerosol formation (Zhang ef al., 1992). Initial particles were also injected into the small smog chamber at concentrations up to 1000 cm-3. It is important to note that, although the initial individual hydrocarbon concentrations are an order of magnitude or more above ambient urban levels, the hydroxyl radical chemistry occurring in the chamber is the same as that under ambient conditions. Hence, these mechanistic observations are expected to be valid for atmospheric conditions. The subsequent reactions of the OH-aromatic adducts are not independent of NO2 concentrations, and in consideration of the high NO2 levels in smog chamber experiments compared to ambient conditions, these OH-aromatic adduct reactions are significant than in the ambient atmosphere. Sample Collection. Once significant secondary particulate matter had formed, as monitored by the Scanning Electrical Mobility Spectrometer (Wang and Flagan, 1990), 49 particles were collected. Sampling typically began four to six hours into the experiment. The smog chamber was deflated through filter samplers, each operating at 10 L min-!. For the experiments, five samplers all containing quartz fiber filters were used. Quartz fiber filters 47 mm in diameter from Pallflex (Putnam, CT) were used. Sampling lasted from two to four hours. Prior to usage, the filters were baked at 750°C for at least 2 h. The filters were stored in glass jars with Teflon-lined lids at sub-zero temperatures immediately after collection. The storage jars were prepared prior to use by rinsing in distilled water, then twice with HPLC-grade methanol, and finally in HPLC-grade methylene chloride. The open ends of the jars were covered with foil and the jars were baked at 550°C for at least 4h. The filter samplers and the Teflon-lined lids of the jars were similarly cleaned by sonication in distilled water, then in HPLC-grade methanol, and finally in HPLC-grade hexane. The sample collection procedure and the cleaning protocol with respect to handling quartz fiber filters has been adapted from the procedure of Hildemann et al. (1991) and Rogge et al. (1991; 1993abcd). Various blank filters were tested for quality assurance. One test involved extracting filters immediately after baking at 750°C. The extraction procedure is outlined in the following section. The filters were found to contain no trace organics. Filter samples were also taken from the smog chamber on those days during which the chamber was baking. These filters of background particle loading contained trace amounts of organics, potentially identifiable as isobenzofurandione and phthalide. Phthalates are common plasticizers and are often detected as contaminants in sampling studies (Rogge et al., 1991). It should be noted that organic vapors may absorb onto particles already collected on the filter surface. This aspect was not quantified in the present study. Compounds that are particle-bound during sampling are considered to comprise the collected aerosol in primary aerosol studies (Rogge ef al., 1991, 1993abcd). This lack of quantification was not viewed as Critical to the goal of this study of identifying organic products that are susceptible to 50 partitioning to the particle phase. By identifying the organics, we can evaluate chemical mechanisms leading to these species. For further reference in this paper, the species identified from the extraction of particulates and absorbed organic vapors on quartz fiber filters, are correctly referred to as species of secondary organic aerosol. Sample Extraction. A new extraction protocol was developed for the quantitative analysis of secondary organic aerosol on quartz fiber filters (Forstner et al., 1996). The extraction method was optimized by recovery studies of filters impregnated with 5 to 50 ul of an organic standard containing an approximate concentration each of 1 mg ul-! in methanol: ¢-butyl hydroperoxide, butyl ester of nitric acid, heptanal, hexanoic acid, nonanal, 2-ethylhexy] nitrate, 2-nitro-m-xylene, benzoic acid, 5-nitro-m-xylene, undecanal, decanoic acid, pentanedioic acid, hexanedioic acid, dodecanoic acid, and tetradecanoic acid (Forstner et al., 1996). These compounds were chosen as they have either been previously identified as gas-phase oxidation products (Paulson and Seinfeld, 1992; Atkinson, 1994) or they have relevant functional groups, for example, nitrates and hydroperoxides. Numerous extractions of the recovery standard were performed and no conversion of any of the species in the standard were observed. The SFE-GC/MS (supercritical fluid extraction-gas chromatograph/mass spectrometer) system does not appear to induce any reaction of the analytes. The optimal method was found to be extraction using supercritical CO?2, modified with a 10% solution of acetic acid in methanol. The addition of acetic acid was necessary for extraction of organic acids from the quartz fiber filters. The Suprex PrepMaster (Pittsburgh, PA) extraction unit and modifier pump were used. The filters were allowed to equilibrate in CO? at 150 °C and 420 atm for 10 min. Then the filters were extracted for 30 min with CO? flowing at approximately 1 ml min-!. Modifier was added at a rate of 2% of the CO? flow rate. Analytes and CO? passed directly through a heated transfer line to the gas chromatograph (GC). The GC column was cryo-cooled to -30 °C, 51 trapping the analytes in the first few meters of the column while allowing the CO? to vent. Once the extraction was complete, the GC stepped through its temperature program. GC/MS Analysis. A Hewlett Packard 5890 Series II gas chromatograph and a Hewlett Packard 5989A mass spectrometer engine were used. After high resolution chromatography using an HP-1701 60m fused silica column (14% cyanopropy!-pheny] methyl-polysiloxane) with a film thickness of 0.25 um and inner diameter of 0.25 mm, the MS analyses were performed by electron impact ionization. The HP ChemSystem software in conjunction with the Wiley library of organic spectra was employed to initially identify organic compounds in the samples. The species identified were later confirmed by matching retention times with authentic standards and then quantified. All standards were obtained from Aldrich Chemical Co. (St. Louis, MO) and were used without further purification. Composition of Secondary Organic Aerosol The compounds identified are listed alphabetically in Table 3.2 for all aromatic systems. The quantities measured for each compound have been normalized with respect to the total mass of identifiable species from the parent hydrocarbon. Only 15 to 30% of the mass which was extracted from the quartz filters and eluted through the gas chromatograph, could be verified with standards. This result is typical of molecular composition studies of complex atmospheric aerosol mixtures (Rogge et al., 1991, 1993abcd). The unidentified fraction consists of peaks that are not specifically identifiable and the unresolved mixture emerging late in the chromatograms. The entries in Table 3.2 are normalized amounts expressed as a percentage; they reflect the relative contribution each compound makes to the quantifiable and identifiable SOA for the particular parent aromatic. Species detected but at a level too low to be quantified are denoted with '+.' All species, except when noted, were verified and quantified with authentic standards. The remaining compounds were 52 tentatively identified either with a match in a mass spectral library or by interpretation of the mass spectra. Contributions of these organics to the identifiable SOA were estimated from the response of similarly structured compounds, as noted in the footnotes to Table 3.2. The distribution of products in the secondary organic aerosol reflects the results of two distinct processes: the gas-phase photooxidation of the aromatic and the subsequent partitioning of the reaction products into the particle phase. Firstly, there is a gas-phase yield associated with each first-, second-, third-, etc. generation product according to the oxidation chemistry resulting in its formation. As an example, consider benzaldehyde. Toluene reacts with OH radicals, with a benzaldehyde yield of approximately 10% (Atkinson, 1994). That is, for every 10 molecules of toluene that reacts with OH in the presence of sufficient NOx, one molecule of benzaldehyde forms. Then there is another yield, or more precisely a gas/particle partitioning, associated with the benzaldehyde molecule. This partitioning may depend on physico-chemical parameters, such as the compound's vapor pressure, the amount of organic aerosol present, and temperature. The overall measured contribution of a product like benzaldehyde to the measured aerosol mass reflects both its gas-phase reaction yield and its gas/particle partitioning coefficient. The aerosol mass which is identified is typically less than 1% of the total amount of reacted aromatic. Consequently, an attempt to interpret the results in Table 3.2 as gas-phase reaction yields is inappropriate. Toluene. The toluene-OH reaction results in about 10% H-atom abstraction from the methyl group and 90% OH addition to the ring (Atkinson, 1994). The addition pathway is thought to yield ring-fragmentation products, in amounts upwards of 65% of the overall OH radical reaction (Atkinson, 1994). The components of toluene SOA identified and verified in the present study comprise less than 40% ring-retaining products, and more than 60% of those most likely arising from ring-fragmentation pathways. The more dominant identified species in toluene SOA include 3-methyl-2,5-furandione, 53 dihydro-2,5-furandione, 2-methyl-4-nitrophenol, 2,5-furandione, 3-methyl-4-nitrophenol, and benzoic acid. Mechanisms leading to the formation of these compounds will be discussed subsequently. The presence of relatively high vapor pressure ring fragmentation products in SOA is consistent with the semi-volatile gas/particle partitioning model in which gas-phase organics absorb into the organic particulate phase (Pankow, 1994ab; Odum et al., 1996; Forstner, 1996). The predominant compound identified in toluene SOA is 3-methyl-2,5-furandione, also known as citraconic anhydride, the anhydride of citraconic acid. This compound has estimated vapor pressures of | mmHg (1320 ppm) and 5 mmHg (6580 ppm) at 47.1°C and 74.8°C, respectively (Jordan, 1954). If vapor pressure alone determines whether or not a compound is present in the particle phase, it would not be expected that 3-methyl-2,5-furandione would be an aerosol component. Another example is 2,5-furandione of which a significant amount is in the particle phase, yet its vapor pressure has been estimated to be 0.36 mmHg (470 ppm) at 35°C (Jordan, 1954). According to the gas/particle partitioning model, in order for either of these compounds to exist in the particle phase they must absorb into the organic aerosol mass. Although the presence of these anhydrides could also result from the dehydration upon heating of the corresponding dicarboxylic acids (Streitwieser and Heathcock, 1976), for example, 3-methyl-2,5-furandione from citraconic acid, during supercritical CO? extraction, adipic acid and glutaric acid were included in the standard and no cyclization of these compounds was detected. Furthermore, since the relative humidity of the smog chamber experiments ranged from 15 to 25%, conversion of the anhydride to the corresponding acid is unlikely. The presence of these anhydrides arises largely from gas/particle partitioning. 54 m-Xylene. Ring-fragmentation products comprise a significant portion (approximately 75%) of the SOA, with the remainder ring-retaining products. Dominant organics in the total identifiable mass include 3-methyl-2,5-furandione, m-toluic acid, and 2,5-furandione. p-Xylene. Organics contributing primarily to the identifiable SOA are 3-methy1-2,5-furandione, p-tolualdehyde, 4-methyl-2-nitrophenol, 2,5-hexanedione, dihydro-2,5-furandione, and p-toluic acid. The contribution of 4-methyl-2-nitrophenol to SOA is uncertain, as there is significant error (>100%) in the measurement (Table 3.2.) It is likely that artifact in one sample (of four taken) skewed the calculation of the average distribution. Hence, 4-methyl-2-nitrophenol is interpreted as a contaminant from a previous experiment. 1,2,4-Trimethylbenzene. Nearly an equal split between ring-retaining and ring- fragmentation products were identified in 1,2,4-trimethylbenzene SOA. The organics contributing significantly (greater than 5% by mass) to the identifiable SOA include 4-methylphthalic acid, 3-methyl-2,5-furandione, 3,4-dimethylbenzoic acid, 3-methyl-2,5-hexanedione, and 2,5-furandione. It should be noted that 3-methyl-2,5- hexanedione was not verified with an authentic standard, but was only identified from a match with a library entry. Consequently, its identification should be viewed as provisional until verification. Ethylbenzene. A significant portion of the organics identified likely arise from ring- fragmentation mechanisms. The species identified in decreasing order of significance are acetophenone, 3-methyl-2,5-furandione, 2,5-furandione, dihydro-5-methyl-2-furanone, benzaldehyde, 3-ethyl-2,5-furandione, and an ethyl-nitrophenol. It should be noted that 3- ethy]-2,5-furandione and the ethyl-nitrophenol were not verified with authentic standards, but were only identified from matches with library entries. 55 m-Ethyltoluene. Species contributing over 5% of the SOA mass are 3-ethyl-2,5-furandione, 3-methyl-2,5-furandione, 3'-methylacetophenone, 2,5-furandione, 3-ethylbenzoic acid, m-tolualdehyde, and dihydro-2,5-furandione. p-Ethyltoluene. Species contributing over 5% of the SOA mass are 3-ethyl-2,5-furandione, 3-methyl-2,5-furandione, 4'-methylacetophenone, p-tolualdehyde, and 2,5-furandione. Toluene Photooxidation Mechanisms Possible mechanisms leading to the toluene-OH radical products identified as SOA components are depicted in Figures 1-5. The species listed in Table 3.2 identified in the aerosol phase are highlighted in the mechanisms by boxes. Only mechanisms of toluene photooxidation leading to the more predominant products will be discussed. The initial OH radical attack on toluene is depicted in Figure 3.1, illustrating the abstraction/addition pathway split and, as noted above, the formation of benzaldehyde (Atkinson, 1994), which can further oxidize to benzoic acid. OH abstracts a hydrogen atom from the carbonyl group, and oxygen adds to the radical. This peroxy radical can react with RO2 (or HO?) to form the carboxylic acid directly, or it can react with NO to form an alkoxy radical and NOQ. The alkoxy radical can abstract a hydrogen from another toluene molecule, benzaldehyde molecule, or from a formaldehyde molecule, to yield the carboxylic acid and to propagate the radical chain reaction. Figure 3.1 also outlines this suggested mechanism leading to the acid. The addition of OH to the ring results in methyl-hydroxycyclohexadienyl radicals (Figure 3.1), a path estimated to be 90% of the OH-toluene reaction. Most products in toluene photooxidation result from subsequent reactions of the methyl-hydroxycyclohexadieny] radical, comprising both ring-retaining species and ring- fragmentation species. The OH radical can add to toluene in the ortho-, meta- and para- 56 positions, with the ortho- position energetically favored (Andino et al., 1996). The methyl-hydroxycyclohexadienyl radical may react with O2 or NO? (Atkinson, 1994; Bierbach et al., 1994; Goumri et al., 1990, 1991; Andino et al., 1996). The methyl-hydroxycyclohexadienyl radical reacts with O2 to form a methyl- hydroxycyclohexadieny] peroxy radical (Figure 3.2). OH is favored thermodynamically to add ortho to the methyl group on the ring, and the peroxy group can bridge as shown in Figure 3.2 (Jeffries et al., 1995; Andino et al., 1996). The resulting alkyl radical rapidly adds O2 and reacts with NO to form NO2 and an alkoxy radical. This alkoxy radical decomposes to form either cis- or trans-butenedial, and an oxo-hydroxypropyl radical. trans-Butenedial has been shown to photoisomerize to cis-butenedial with a rate constant of 3.9+0.3x10-4 s-! (Bierbach et al., 1994). The cis- isomer has been postulated to lose a hydrogen atom from the carbonyl group via OH radical attack or by photolysis, with subsequent O2 addition and rearrangement to form 2,5-furandione (Bierbach et al., 1994). The details of this mechanism are outlined in Figure 3.2. Of the identifiable fraction of toluene SOA, 3-methy]-2,5-furandione is the predominant species. Based on the photoisomerization and oxidation mechanism for unsaturated dicarbonyls proposed by Bierbach et al. (1994), the formation of 3-methyl-2,5-furandione is consistent with that from 2-methyl-2-butenedial. Figure 3.3a shows the detailed mechanism to form this anhydride from the unsaturated dicarbonyl, in addition to the rearrangement mechanism to form 3-methyl-2(5H)-furanone. Mechanisms to form 2-methyl-2-butenedial from OH-toluene adducts are outlined in Figure 3.3b and 3.3c. The more likely mechanism arises from the energetically favored ortho-methyl- hydroxycyclohexadienyl radical (Figure 3.3b). After the addition of oxygen, this radical cleaves to form 2-methy]-2,4-hexadienedial (Hoshino et al., 1978; Bartolotti and Edney, 1995). Addition of hydroxyl radicals results in 2-methyl-2-butenedial. The other mechanism involves OH radical addition to toluene in the meta- or para positions with 57 further oxidation leading to a bridged peroxy alkyl radical (Figure 3.3c). This alkyl radical can be further oxidized and ultimately fragment to form 2-methyl-butenedial and an oxygenated ethyl radical (Andino et al., 1996). Significant quantities of dihydro-2,5-furandione (succinic anhydride) were detected in the toluene aerosol] (Table 3.2). Upon first consideration it would seem that a saturated anhydride would not result from the photooxidation of an aromatic compound, particularly since previous studies have not reported saturated compounds. Photoreduction of ketones in the solution phase is well established, and there is evidence to support intermolecular hydrogen abstraction of cyclic ethylenes after photo-excitation (Turro, 1978). Given the lack of prior evidence of succinic anhydride as a product in gas-phase toluene photooxidation, it is possible that succinic anhydride forms from the intermolecular hydrogen abstraction of 2,5-furandione in the particle phase. Water, nitrophenols, and benzoic acid, in the particle phase can contribute to a slightly acidic environment in the particle, allowing facile proton (H) exchange. Figure 3.4 outlines a possible mechanism to produce dihydro-2,5-furandione. Once in the particle phase, the 2,5-furandione is photolytically excited and may break one of the double bonds, to make an alky] bi-radical. Upon interaction with this alkyl bi-radical, water or a nitrophenol will readily yield a hydrogen, resulting in an alkyl radical and a hydroxyl or phenoxy radical. The alkyl radical will abstract another H-atom from another water molecule or nitrophenol molecule to produce succinic anhydride. Because the double bond and di-ketone portion of 2,5-furandione is highly reactive (cf. 1,4-benzoquinone), dihydro-2,5-furandione can form. The methyl-hydroxycyclohexadieny] radical may react with NO2, particularly in environmental chamber studies where NOx levels are elevated, to yield the corresponding cresols (Atkinson, 1994). A detailed mechanism for this step is not shown in Figure 3.5. After the methyl-hydroxycyclohexadienyl radical reacts with NO? to result in either o-, m-, 58 or p-cresol, OH can react with the cresol to abstract an H-atom from the hydroxy] group or add to the ring (Atkinson, 1994). Only the abstraction pathway is shown in Figure 3.5. This methyl phenoxy radical can then react with NOQ to form a variety of nitro methyl phenolic compounds. The positions of —Oe and the methyl group determine where NO? adds to the ring. Alkyl groups and —OR groups on an aromatic ring are ortho- and para- directing, with —OR more strongly activating (Streitwieser and Heathcock, 1976). Hence, NO2 adds ortho and para to the oxygen in the methyl phenoxy radical. The steps leading to 2-methyl-4-nitrophenol, 3-methy]-4-nitrophenol, and 4-methy]-2-nitrophenol are outlined in Figure 3.5, with these identified toluene SOA products boxed. Also shown in Figure 3.5 are further reactions of 2-nitro-6-methylphenol with OH and NO? to yield 2- methy]-4,6-dinitrophenol, another species detected in toluene SOA. m-Xylene Photooxidation Mechanisms Three compounds, 3-methyl-2,5-furandione, m-toluic acid, and 2,5-furandione, comprise 75% of the identified m-xylene SOA. The mechanism leading to m-toluic acid is readily extended from the toluene-OH mechanism resulting in benzaldehyde and benzoic acid. The OH abstraction pathway for m-xylene is shown in Figure 3.1, with the subsequent steps to the carboxylic acid. On the basis of ab initio calculations, Andino et al. (1996) determined that OH adds to m-xylene in the ortho position to both methyl groups, leading to the ring-fragmentation product of 4-oxo-2-pentenal. Less favored is OH- addition in the para- and ortho- position to both methyl groups and the subsequent oxygen addition and B-scission reaction to yield 2-methyl-2-butenedial and 2-methy!-4-oxo-2- pentenal. Bierbach et al. (1994) postulate a mechanism by which 4-oxo-2-pentenal can form 2,5-furandione. This mechanism involves the initial loss of the hydrogen adjacent to the carbonyl group by photolysis or OH abstraction. Subsequent addition of oxygen to the alkyl radical, formation of an alkoxy radical, and cyclization lead to 2,5-furandione (Figure 59 3.6). The mechanism to yield 3-methyl-2,5-furandione is outlined in Figure 3.3 from the photooisomerization and oxidation of 2-methyl-2-butenedial. Since 3-methy]-2,5- furandione contributes 60% by mass to the SOA, another pathway leading to this compound may exist, in addition to the ring-fragmentation leading to 2-methyl-2- butenedial. Extending the mechanism in Figure 3.6 to 2-methyl-4-oxo-pentenai, another pathway to 3-methyl-2,5-furandione is proposed. p-Xylene Photooxidation Mechanisms Similar to toluene and m-xylene, OH can either abstract a hydrogen from one of the methyl groups on p-xylene or it can add to the ring. The hydrogen abstraction pathway leads to p-tolualdehyde, which is identified as a significant constituent of p-xylene SOA. Further oxidation of p-tolualdehyde leads to the formation of p-toluic acid. The OH abstraction pathway is shown in Figure 3.1 resulting in the aldehyde and carboxylic acid. Andino et al. (1996) also studied ring-fragmentation products from the bicyclic oxy radicals from p-xylene-OH addition. Because of p-xylene's symmetry, only 2-methy]l-2-butenedial and 3-hexene-2,5-dione result. Again, as described in Figure 3.3 and in the previous sections, 3-methyl-2,5-furandione is formed from the photoisomerization and oxidation of 2-methyl-2-butenedia]. As suggested in the toluene mechanism, dihydro-2,5-furandione may arise from a photolytic hydrogenation process of 2,5-furandione in the particle phase. Formation of 2,5-hexanedione can be analogously postulated. The 3-hexene-2,5-dione can partition into the particle phase, and may be photolytically excited to break one bond of the double bond, to produce an alkyl bi-radical. Water, p-toluic acid, and nitrophenols, have pKa values of 14.9, 4.38, and approximately 8 (Streitwieser and Heathcock, 1976). Hence, upon interaction with this alkyl bi-radical, these compounds can yield a hydrogen, resulting in an alkyl radical and a hydroxyl or phenoxy radical. The alkyl radical will abstract another hydrogen from another water molecule or nitrophenol molecule to yield 60 2,5-hexanedione. This process is outlined in Figure 3.7. The other saturated organic comprising a significant portion of p-xylene SOA is dihydro-2,5-furandione. Its origin from 2,5-furandione has been outlined in Figure 3.4. Although Bierbach et al. (1994) demonstrated experimentally that 2,5-furandione is produced from the UV photolysis of 3-hexene-2,5-dione, it is unlikely that this reaction occurs in the outdoor smog chamber as the relevant wavelengths are above about 290 nm. The origin of dihydro-2,5-furandione from p-xylene photooxidation is presently uncertain, and possibly may arise from the photooxidation of 3-hexene-2,5-dione as shown in Figure 3.8. 1,2,4-Trimethylbenzene Photooxidation Mechanisms The SOA resulting from 1,2,4-trimethylbenzene photooxidation contains significant amounts of ring-retaining carboxylic acids. 4-Methylphthalic acid and 3,4-dimethylbenzoic acid can result from the atmospheric oxidation of 4-methyl-1,2-benzenedicarboxaldehyde and 3,4-dimethylbenzaldehyde, respectively. The substituted aldehydes arise from an OH abstraction mechanism similar to that depicted in Figure 3.1 for toluene, m-xylene, and p- xylene. Andino et al. (1996) proposed the following gas-phase ring-fragmentation products from 1,2,4-trimethylbenzene, in decreasing order of significance: 3-methy]-3-hexene-2,5-dione, 2,3-dimethyl-2-butenedial, 3-methyl-4-oxo-2-pentenal, and 3-hexene-2,5-dione. Similar to 3-hexene-2,5-dione in the p-xylene photooxidation mechanisms, 3-methyl-3-hexene-2,5-dione can partition into the particle phase, and may be photolytically excited to break one bond of the double bond, to make an alkyl bi-radical. Water, a nitrophenol, or one of the carboxylic acids, upon interaction with this alkyl bi- radical, will yield a hydrogen, resulting in an alkyl radical and a hydroxyl or phenoxy radical. The alkyl radical will abstract another hydrogen from another water molecule or nitrophenol molecule to yield 3-methyl-2,5-hexanedione. This process is outlined in Figure 3.7. The subsequent photoisomerization and oxidation of 3-methyl-4-oxo-2- 61 pentenal can lead to 3-methy]-2,5-furandione. Further reactions of 3-methyl-4-oxo-2- pentenal are analogous to those of 2-methy]l-4-oxo-pentenal in the m-xylene photooxidation mechanisms (Bierbach et al., 1994). (Refer to Figure 3.6.) Again, the formation of 2,5- furandione from the photooxidation of 1,2,4-trimethylbenzene is presently uncertain, and may arise from the photooxidation of 3-hexene-2,5-dione as shown in Figure 3.8. Ethylbenzene Photooxidation Mechanisms The photooxidation mechanisms of ethylbenzene are shown in Figures 9-12. As with the other aromatics, OH can abstract an H-atom from the alkyl group, or it can add to the ring. The abstraction route leads to the formation of acetophenone and eventually benzaldehyde. Since a secondary alkyl] radical is more stable than a primary alky] radical, the abstraction mechanism results in more acetophenone. Figure 3.9 suggests the steps in H abstraction from ethylbenzene. Similarly to toluene-OH adduct reactions, mechanisms for ethylbenzene-OH adduct reactions leading to ethyl-nitrophenols are suggested in Figure 3.10. Since the exact isomer was not identified, Figure 3.10 suggests pathways for photooxidation of ethylbenzene leading to several ethyl-nitro-phenolic compounds. Assuming similar bicyclic oxy radicals form from ethylbenzene-OH adducts as from toluene-OH adducts, the following ring-fragmentation products can be proposed: 2- butenedial, 4-oxo-2-hexenal, 2-ethyl-2-butenedial. The formation of 2-butenedial and 2-ethyl-2-butenedial are outlined in Figures 11 and 12, respectively, as well as the final products to which these dicarbonyls lead (Andino et al., 1996; Hoshino et al., 1978; Bartolotti and Edney, 1995). 62 m-Ethyltoluene Photooxidation Mechanisms For the H-abstraction pathway of m-ethyltoluene, OH radical attack can occur at the methyl group or the ethyl group. The probable course of H-abstraction from the ethyl group is shown in Figure 3.9. This pathway leads to 3'-methylacetophenone and eventually m-tolualdehyde. Similar to the mechanism in Figure 3.1, 3-ethylbenzoic acid results from the H-abstraction on the methyl! group to form 3-ethylbenzaldehyde, and subsequent oxidation of the aldehyde to the carboxylic acid. Andino et al. (1996) proposed the following ring-fragmentation products from the m-ethyltoluene-OH adducts: 4-oxo-2- hexenal, 4-oxo-2-pentenal, 2-methyl-2-butenedial, 2-methyl-4-oxo-2-hexenal, 2-ethyl-2- butenedial, and 2-ethyl-4-oxo-2-pentenal. As illustrated in Figures 3 and 6, 2-methyl-2- butenedial, 4-oxo-2-pentenal, and 2-ethyl-4-oxo-2-pentenal lead to 3-methyl-2,5- furandione, 2,5-furandione, and 3-ethyl-2,5-furandione, respectively. These mechanisms can be extended to predict fates of the remaining dicarbony! ring-fragmentation products. Figure 3.13 proposes a pathway similar to that in Figure 3.6, leading to 2,5-furandione from 4-oxo-2-hexenal. (4-Oxo-2-hexenal is also formed in the ethylbenzene-OH oxidation.) p-Ethyltoluene Photooxidation Mechanisms Hydroxyl reaction resulting in H-abstraction and the products 4'-methylacetophenone and p-tolualdehyde is outlined in Figure 3.9. The OH addition pathway is adapted from the treatment of Andino ef al. (1996) on p-xylene. The proposed mechanisms leading to the ring-fragmentation products 2-methyl-2-butenedial, 2-ethyl-2-butenedial, and 3-heptene- 2,5-dione are shown in Figures 14, 15, and 16, respectively. These products can further react as depicted in Figures 3, 12, and 8, to form 3-methyl-2,5-furandione, 3-ethyl-2,5- furandione, and 2,5-furandione, which were detected in the p-ethyltoluene SOA. 63 Acknowledgments This work was supported by U.S. Environmental Protection Agency Exploratory Environmental Research Center on Airborne Organics (R-819714-01-0), National Science Foundation grant ATM-9307603, the Coordinating Research Council (A-5-1), and the Chevron Corporation. References Andino J. M., Smith J. N., Flagan R. C., Goddard I W. A.and Seinfeld J. H. (1996) Mechanism of atmospheric photooxidation of aromatics: a theoretical study. J. Phys. Chem. 100, 10967-10980. Atkinson R. (1994) Gas-phase tropospheric chemistry of organic compounds. J. Phys. Chem. Ref. Data Monograph 2, 1-216. Bartolotti L. J. and Edney E. O. (1995) Density functional theory derived intermediates from the OH initiated atmospheric oxidation of toluene. Chem. Phys. Lett. 245, 119- 122. Bierbach A., Barnes I., Becker K. H.and Wiesen E. (1994) Atmospheric chemistry of unsaturated carbonyls: butenedial, 4-oxo-2-pentenal, 3-hexene-2,5-dione, maleic anhydride, 3H-furan-2-one, and 5-methyl-3H-furan-2-one. Environ. Sci. Technol. 28, 715-729. Forstner H. J. L. (1996). Aerosol formation from atmospheric hydrocarbon photooxidation. Ph.D., California Institute of Technology. 64 Forstner H. J. L., Flagan R. C.and Seinfeld J. H. (1996) Molecular speciation of secondary organic aerosol from photooxidation of the higher alkenes: 1-octene and 1- decene. Atmospheric Environment. In press. Goumri A., Pauwels J.-F.and Devolder P. (1991) Rate of the OH + C6H¢ + He reaction in the fall-off range by discharge flow and OH resonance fluorescence. Can. J. Chem. 69, 1057-1064. Goumri A., Pauwels J.-F., Sawerysyn J.-P.and Devolder P. (1990) Reaction rates at 297 3K with O5, NO and NOz of the p-fluorobenzyl and the m-fluorobenzyl radicals by discharge flow/laser-induced fluorescence. Chem. Phys. Letters 171, 303-308. Hildeman L. M., Markowski G. R.and Cass G. R. (1991) Chemical composition of emissions from urban sources of fine organic aerosol. Environ. Sci. Technol. 25, 744-759. Hoshino M., Akimoto H.and Okuda M. (1978) Photochemical oxidation of benzene, toluene, and ethylbenzene initiated by OH radicals in the gas phase. Bull. Chem. Soc. Jpn. 51, 718-724. Izumi K. and Fukuyama T. (1990) Photochemical aerosol formation from aromatic hydrocarbons in the presence of NOy. Atmospheric Environment 24A, 1433-1441. Jeffries H. E., Yu J.and Bartolotti L. (1995) Theoretical and analytical advances in understanding aromatic atmospheric oxidation mechanisms. Abs. Pap. A.C.S. 210, 15. Jordan T. E. (1954). Vapor pressures of organic compounds. New York: Interscience Publishers, Inc. 65 Lurmann F. W, and Main H. H. (1992) Analysis of the ambient VOC data collected in the Southern California Air Quality Study. Final report, ARB Contract No. A832-130, California Air Resources Board, February 28. National Research Council (1991). Rethinking the ozone problem in urban and regional air pollution. Washington, D.C.: National Academy Press. Odum J. R., Hoffmann T., Bowman F., Collins D., Flagan R. C.and Seinfeld J. H. (1996) Gas/particle partitioning and secondary organic aerosol yields. Environ. Sci. Technol. 30, 2580-2585. Pankow J. F. (1994a) An absorption model of gas/aerosol partitioning involved in the formation of secondary organic aerosol. Atmospheric Environment 28, 189-194. Pankow J. F. (1994b) An absorption model of gas/particle partitioning of organic compounds in the atmosphere. Atmospheric Environment 28, 185-188. Paulson S. E. and Seinfeld J. H. (1992) Atmospheric photochemical oxidation of 1-octene: OH, O3, and OP) reactions. Environ. Sci. Technol. 26, 1165-1173. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R.and Simoneit B. R. T. (1991) Sources of fine organic aerosol. 1. charbroilers and meat cooking operations. Environ. Sci. Technol. 25, 1112-1125. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R.and Simoneit B. R. T. (1993a) Sources of fine organic aerosol. 2. noncatalyst and catalyst-equipped automobiles and heavy-duty diesel trucks. Environ. Sci. Technol. 27, 636-651. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R.and Simoneit B. R. T. (1993b) Sources of fine organic aerosol. 3. road dust, tire debris, and organometallic brake lining dust: roads as sources and sinks. Environ. Sci. Technol. 27, 1892-1904. 66 Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R.and Simoneit B. R. T. (1993c) Sources of fine organic aerosol. 4. particulate abrasion products from leaf surfaces of urban plants. Environ. Sci. Technol. 27, 2700-2711. Rogge W. F., Hildemann L. M., Mazurek M. A., Cass G. R.and Simoneit B. R. T. (1993d) Sources of fine organic aerosol. 5. nautral gas home appliances. Environ. Sci. Technol. 27, 2736-2744. Stern J. E., Flagan R. C., Grosjean D.and Seinfeld J. H. (1987) Aerosol formation and growth in atmospheric aromatic hydrocarbon photooxidation. Environ. Sci. Technol. 21, 1224-1231. Streitwieser A. Jr. and Heathcock C. H. (1976). Introduction to Organic Chemistry. New York: Macmillan Publishing. Turro N. J. (1978). Modern Molecular Photochemistry. Menlo Park: Benjamin/Cummings Publishing Company Inc. Wang S. C. and Flagan R. C. (1990) Scanning electrical mobility spectrometer. Aerosol Sct. Technol. 13, 230-240. Wang S. C., Paulson S. E., Grosjean D., Flagan R. C.and Seinfeld J. H. (1992) Aerosol formation and growth in atmospheric organic/NO, systems-I. outdoor smog chamber studies of C7- and Cg- hydrocarbons. Atmospheric Environment 26A, 403-420. Zhang Z.-H., Shaw M., Seinfeld J. H.and Flagan R. C. (1992) Photochemical aerosol formation from o-pinene and B-pinene. J. Geophys. Res. 97, 20717-20729. 67 °CHo ae Os. . CHO OH + re Ry 5 ring retaining products benzaldehyde “a0 ‘08 a p-tolualdehyde m-tolualdehyde ring fragmentation products methyl/dimethylArimethyl- hydroxycyclohexadienyl radical i 9 ° H CH Ce C-0-O- NO C-O - “OH Os }- Ro Ro Re =NOps Ro Ry Ry Ry Ry R'H, R"CHO R"=H, alkyl group HOo RO»s 9g C-OH + °R' benzoic acid R "RCO ; . 2 m-toluic acid p-toluic acid Ry Figure 3.1. Toluene-, m-Xylene-, p-Xylene-OH initial reaction split and details of abstraction path. Rj, R2 =H for toluene. R1=CH3, R2=H for p-xylene. R1=H, R2=CH3 for m-xylene. H "OH On ) oH 0. “—H HH H 0 >< LO, =< or CoH hv | Z "o~ FH H C ¢ | Oo ‘oO OH oO 8 (0 0 cis-butenedial trans-butenedial / _) | cyclization NO = . A »& oO” ‘o” ~O O7~o* H 070% ‘oo - 070% 0° A NO» 2,5-furandione Figure 3.2. Toluene-OH pathway leading to 2,5-furandione (Bierbach et al., 1994). a t Hs a | Weft mow) Q 070) . og 3-methyl-2(5H)-furanone isomerization H CH3 hv CHs _ Cis Oz ACM ote mm mn One gH = rs O 3-methy-2,5urandione NO OH oO, OH OH =O 9 Ho o—~ H H - oy oo: O- 6 NO H A HO»s Ons No A ea NAY re | HC-CH Oo Oo Oo 2-methyl-2-butenedial Va Qu Oz, NO HC-CH Oo ay. a ° - 00 in Z HO -H OH NY Os, NO O, 00: 4 AH a OH OH . OH 0 >Q-T OH H H H NO H Figure 3.3. Mechanisms of toluene-OH reaction leading to 3-methy]-2,5-furandione and 3-methyl-2(5H)-furanone. 70 OW P.O Or P29 e.g. HO OW OO hv SO ESI EHP on OSCE | e.g. 2-methyl-4-nitro-phenol om OoN dihydro-2,5-furandione Figure 3.4. Photolytically-induced mechanism from 2,5-furandione to dihydro-2,5-furandione. «OH adiion / -OH abstraction *OH NO. ° OH H NO, on o-cresol cy NOs lon NO, OH Sa 2-methyl-4,6-dinitrophenol 4-nitro-o-cresol 71 H NOs a. m-cresol a. H *OH age ° OH adtion / | abstraction NO, | adition / (OH Co OL OH O nel OH 3-methyl-4-nitrophenol OH ; OH HO H NOs OH p-cresol *OH abstraction O- NOs OH 4-methyl-2-nitrophenol O,N OH Figure 3.5. Reactions of NO2 with the methyl-hydroxycyclohexadienyl radical resulting from toluene-OH reaction leading to observed organic aerosol products. 72 R i" os AA eat isomerization Oo R=H trans-4-0xo-2-pentenal R=CHg__ trans-2-methyl-4-oxo-2-pentenal R=CoHs_ trans-2-ethyl-4-oxo-2-pentenal rox, or C=0 WW | 0 O -CH3 cyclization H 2,5-furandione CH3 3-methyl-2,5-furandione Cc. R R R=CoHs 3-ethyl-2,5-furandione H C-CH3 hv or °OH ar NOs Hoo-c" a =0 “00 Figure 3.6. Formation of 2,5-furandione from trans-4-oxo-2-pentenal, formation of 3- methyl-2,5-furandione from trans-2-methyl-4-oxo-2-pentenal (R=CH3), and formation of 3-ethyl-2,5-furandione from trans-2-ethyl-4-oxo-2-pentenal (R=C2HS5). R R [@) O O 0 R=H 3-hexene-2,5-dione *OH R=CHg3 3-methyl-3-hexene-2,5-dione R OO NAA is} 2,5-hexanedione H3 3-methyl-2,5-hexanedione Figure 3.7. Photolytically-induced mechanism from 3-hexene-2,5-dione to 2,5- hexanedione, and from 3-methy]l-3-hexene-2,5-dione to 3-methy]-2,5-hexanedione. 73 O isomerization H H H H aay a OP R R-C C-CHg R-C C-CH2 10) Oo oO 1@) 0 R=CH3 3-hexene-2,5-dione R=CoHs 3-heptene-2,5-dione NO» an Oo, NO O H H H 2 H H SC hv or m= —< RG Get RSH RG G-CHe O foe) *OH O OO O OO: HO» Oo, Nop NOs 4 7 H Os, NO H 2,5-furandione Figure 3.8. Formation of 2,5-furandione from 3-hexene-2,5-dione and from 3-heptene-2,5-dione. 74 0 O00 ° O° ° NO Oo Oo *OH — Ro a Ro Re Ro Ry R 1 Ry NO» Ry HO. R,, Ro=H acetophenone R4=CHg, Ro=H 4'-methylacetophenone Ro Ry=H, Ro=CH3 Ry 3'-methylacetophenone Ry, Ro=H 90- O° 9 ethylbenzene .Qy ° p-ethyltoluene oN O 2 R1=H, Re=CH, 2 nrethyltoluene — ° ” Ry Ry NOs Ry HOs Ry | “OH —_—— O° 00 ° . O « ee NO } | O2 r —— > + CH Ro Re Re Ro R, NO2 Ry Ry Ro Ry R, Ry, Ro=H benzaldehyde Ry =CHg, Ro =H _ p-tolualdehyde O2, NO NOs R1=H, Ro=CH3 m-tolualdehyde - COz b me) Re Ry Figure 3.9, Ethylbenzene-OH pathway leading to acetophenone and benzaldehyde. p-Ethyltoluene-OH pathway leading to 4'-methylacetophenone and p-tolualdehyde. m-Ethyltoluene-OH pathway leading to 3'-methylacetophenone and m-tolualdehyde. 75 g HO #H | Nos | NO» | NO, OH OH |-0# OH | * OH O. ro) . NO, NO» NO» OoN OH NO ethyl-nitrophenols OH OH Figure 3.10. Suggested pathways of ethylbenzene-OH adduct leading to ethyl- nitrophenolic compounds. dihydro-2,5-furandione 2,5-furandione 76 KA, O 2-butenedial Os, NO an NO» koe aaa H Figure 3.11. Pathway leading to 2-butenedial from ethylbenzene-OH adduct. 77 NO OH o, OH ol NG: Ho — H } H + - i STS 00: O° 6 H H OH / \oH 6 0 —— |] _ AL | 99 oN 6 l HC-CH aU | Oo Oo oO 3-ethyl-2,5-furandione 2-ethyl-2-butenedial | <Q) . ots Oo, woN NO» Figure 3.12. Pathway leading to 2-ethyl-2-butenedial from ethylbenzene-OH adduct. 78 O isomerization hv or ZA —< — trans-4-oxo-2-hexenal cis-4-0x0-2-hexenal 5 2 H H - CoHs . ob Le cx0 —} CoHs -¢ _ C=O OQ Ao il i . © syelization O\_.O QO :00 NOs 2,5-furandione Figure 3.13. Pathway leading to 2,5-furandione from m-ethyltoluene photooxidation. 79 ~@, 200 —¢ OH OH ° OH H H H O oO | O O l 6 = _ <—— a mal fe) - 00% OH 3-methyl-2,5-furandione / Figure 3.14. Pathway leading to 2-methyl-2-butenedial from p-ethyltoluene-OH adduct. 80 OH OH . OH H H | H Oz Oy OO q > LL a Ore! O 0071 OH 3-ethyl-2,5-furandione Figure 3.15. p-Ethyltoluene-OH adduct fragmentation pathway leading to 2-ethyl-2- butenedial. 81 °OH Oo 00° OH OH OH H H H O2 O OO * ned ee oad cal = 6 POH 2,5-furandione 3-heptene-2,5-dione Figure 3.16. p-Ethyltoluene-OH adduct fragmentation pathway. 82 Table 3.1. Initial conditions for 1993 outdoor smog chamber experiments. aromatic | [HC]|][C3H6]} initial | [NO]] [NO2] | HC:NOx particles ratio ppm_|__ppm cm ppm _|__ppm_| ppbC/ppb toluene 4.2 1.5 420 1.0 0.45 23 toluene 6.0 1.6 350 1.0 0.49 31 toluene 2.5 1.1 560 0.61 0.28 23 m-xylene| 2.7 - 690 0.63 0.29 26 m-xylene| 8.6 1.5 430 1.1 0.55 43 m-xylene| 6.5 1.3 270 1.2 0.57 31 p-xylene | 4.7 1.3 520 1.2 0.56 24 p-xylene | 2.5 1.0 320 0.70 | 0.31 23 p-xylene | 6.3 1.5 420 1.2 0.57 31 83 SSOF IT £00 ¥ 60°0 re F 70 ueanj[AUJOUMIp-¢*Z-[AjooR-€ VOFLT ouo-7-uerhd-H7-[Ayoultp-¢*¢ 670 ¥ 60 9 SuOUBINJ-(HE)Z-[AMIOUNIp-¢*¢ STO F8L0 9 SuOUBIN-(HE)Z-[AMIOUNIP-¢ ‘p/p € + jousydAtpoumtp-p‘¢ 910+ C10 ST+ Te LCEOF6IO | 90+ 170 suolpueiny]AWOULIP-p'¢ CCFC prow s1ozuoq| AyOULIP-p‘¢ 86'0 F £80 apAyoplezuaq|AyoUlp-p*¢ TTF OT 9 MOUBINJ-(HE}C-[AUIOUILD-C"p*¢ Te 0 + 6£0 OVE jousydo.nrurp-9*p-|Atoul-Z C0 F9F0 q auoulnbozueg-p* | -[AYJOUI-7, TLFOT opAyoprezuoqo.ntu-¢-KxospAy-Z 90°0 + $0°0 cO0F STO opAyopyeiny-Z ZrOEST p suoutnbozusq-p*[ -[AtI9-Z VCO + CVO 7O'0 + C10 Cr'0 F 870 110970 66:0 + 0°T OCFIP uvaingpAjau-¢-]A}998-Z + jousyd] Ayyounp-9°Z WOFEE jousydontu-p-[Ayountp-9°Z Or'0 rr y euoutnbozusg-p* [ -[AYJOUWNIp-9°Z 680 FOI 8l0+F9OT OCFOS quoIpauexoy-C‘7Z, OLFOT ouorpeiday-¢‘z 090 F 67 VEFVL e+ 91 OT+O0L CL+LT CHETS TTL +96 auOIpuvNy-¢°Z OT+CT1 LE+6T JousydAtourrp-¢‘Z LS0 F970 apyapezuag AWIoUIp-¢°Z €L0 £9F'0 q auouinbozuaq-p' | -[AyJouNp-¢‘Z, 70'0 ¥ £0'0 LTO F ¥70 JousydyAtountp-p*Z c8'0 + 920 opAyapyezuaq]AyIouNp-p*Z LOO 700 p ououmnbozueq-p* | -[AWOWL-¢*¢‘Z 90°0 = IT'0 quousydojeoeAyjour-,¢-AxOIpAY-,Z sUdZUsqfAYIOW auanjoy[Aqya-d | auanpoqyAyya-7a | suazuaqyAuje “PTT auaAx-d] auapAXx-1u aueny]o} punodwios Coneurore Josinsaid siepnoiysed oy} JO} SseU PoTJHUpt [¥}10} oY} Jo soseyusosed ale UDAIS sIaquINN) ‘uoleprxoojoyd oeWOIe WI [OSOJoe o1ue310 Alepuodes UI paljuap! spunodulod “7'¢ aIqRL 84 ++ 610 SL+6l ouousydojoov 610+ 160 Lé0 + 1e°0 C70 + 95'0 1S°0 + 670 STF 1 OCF? 1v'0 + 790 OCFOE v0 + LTO veOF8T elO+ST0O C'S £87 61 F381 OLF09 09°0 + 78°0 OTFIE cTOFOT OT +67 cL0+ OF VIFVY [eangangyAqow-¢ apAyopyexogiesueinj-7-]AuouI-¢ quoueinj-(H{¢)Z-[AWIOUI-¢ opAyopyemng-7-[AW}9-¢ p suouRIN-(HE)Z-[AtIe-¢ , Jousyd-onru-p-|Ayou-Z , joyooye [Azuaq[Ayjou-p jousydonru-z-[Aujoul-p prow oretpyd|Aout-p PIOFLY OT FOV S00 + 170 O10 + P7E0 LTO + CS'0 cSOF8T SL+o1 9S 0 F9T £0'0 + 70'0 90°0 + €0°0 99°0 + 8£°0 cO'0 + 810 auousydoyoorAYOU-,p apAyaprezuaq | Ayjoul-¢-AxoIpAY-p auezusqoNIUpAye-p prov stozuaq[Ay}o-p oapAyapyezuaqyAyyo-p ouousydojooeAXOIpAy-,p auousydojyaovontu-,¢-AXOIpAY-,p guonj[o}ONIU-¢ quouaydoj}eov0NIU-,¢ yoyooye [Azueq{AM}oUI-¢ CL+ 91 SfO+FOT 6S OF ET V9 +81 6S + Cl CCID I8O0+F6T 90°0 = L0'0 SS+ LI ‘LEFES (C+el OTF bI+ ‘19 6r'0 + 68°0 08°0 + 8°9 FEF OT 6c OFF T S00 +700 y quouvinj-(E{¢ )Z-[Au}9-¢- [AU Ou-¢ Jousydontu-p-[Aujoul-¢ g dUOTpauexay-¢‘Z-[AYJOUL-¢ ouorlpuviny-¢*Z-[AYOW-¢ quouving-(H{S)7-[AUOU-¢ quouaydojyoor] Ay oul-,¢ apAyapyezueqAxolpAy-¢ plore s1ozuaq[Ay}o-¢ opAyopyezuoq[Ayyo-¢ y ououesng-(HE)z-TAmpout-¢-[AtIe-¢ O'S + SE O10 + 910 ‘CL ¥'VC ScO+ Ctr0 SCFVL 9 duoIpuRIMy-¢°Z-JAMIA-¢ p Suoueing-(H¢)Z-TAule-€ 85 ‘jousydontu -p-[AIaulIp-97 ZuIsn poyeunss uoTNGINUOD ‘aqissod aq pynos autos! 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Seinfeld* Department of Chemical Engineering California Institute of Technology Pasadena, CA 91125 Abstract Outdoor smog chamber photooxidations to determine the molecular composition of secondary organic aerosol (SOA) from 1l-octene and 1-decene in sunlight-irradiated hydrocarbon-NOx mixtures are reported. The observed products are consistent with the current understanding of alkene reactions with OH and 03. Gas-phase mechanisms leading to the observed products are outlined. Heptanal, heptanoic acid, and dihydro-5- propyl-2(3H)-furanone were the dominant organics identified in l-octene aerosol. The corresponding species in 1-decene aerosol were nonanal, nonanoic acid, and dihydro-5-pentyl-2(3H)-furanone. Measured aerosol yields from l-octene and 1-decene experiments are also reported, and are found to correlate with organic mass concentration according to semi-volatile gas/particle partitioning theory. A new organic aerosol extraction procedure utilizing supercritical CO2 extraction is outlined. “To whom correspondence should be addressed. (Accepted for publication in Atmospheric Environment.) 87 Introduction Alkenes constitute a significant class of volatile organic compounds present in urban atmospheres (Lurmann and Main, 1992). Reactions of alkenes with ozone (O3), hydroxyl radicals (OH), and nitrate radicals (NO3) are relevant to ozone formation. For alkenes with carbon numbers greater than about five, the reaction products of the alkenes with ozone and other radicals may lead to secondary organic aerosol (SOA) formation (Grosjean and Seinfeld, 1989). The atmospheric chemistry of the lower molecular weight alkenes has been extensively studied, but that of longer-chain alkenes has only recently received attention (Atkinson, 1994; Grosjean et al., 1996ab; Grosjean and Grosjean, 1996; Kwok et al., 1996a; Paulson and Seinfeld, 1992). The potential of long-chain alkenes to serve as aerosol precursors has been previously investigated, but few studies have systematically addressed the identification of the products comprising the secondary aerosol (Grosjean et al., 1994; Wang et al., 1992). By determining the composition of secondary organic aerosol from alkenes, gas-phase mechanisms leading to these products can be evaluated, thereby extending our understanding of the role alkenes play in atmospheric chemistry. In this study, the photooxidation of 1-octene and |-decene in the presence of nitrogen oxides was investigated via outdoor smog chamber studies, with particular emphasis on determining the molecular composition of the resulting secondary organic aerosol. 1-Octene and |-decene were chosen because of their presence in urban atmospheres and their known aerosol-forming potential (Grosjean and Seinfeld, 1989; Wang ef al., 1992; Grosjean et al., 1994). 88 Experimental Description Secondary Organic Aerosol Sample Generation. The outdoor smog chamber facility has been described previously (Forstner, 1996; Wang et al., 1992). An 8 m3 outdoor Teflon chamber was used for NOx-air photooxidation of the alkenes. As the goal of these experiments was to generate sufficient secondary aerosol for subsequent analysis, initial hydrocarbon mixing ratios ranged from 2 to 8 ppm. Initial hydrocarbon-NOx ratios were at least 25 ppmC/ppm, a level that has been previously found to be optimal for secondary organic aerosol formation (Zhang et al., 1992). Initial particles were also injected into the smog chamber at concentrations near 1000 em-3. Ammonium sulfate seed aerosol, used to encourage condensation of the secondary gas-phase products, had an initial particle size distribution ranging from 10 nm to about 200 nm diameter, with the distribution centered at 65 nm. Table 4.1 lists the initial conditions of the l-octene and 1- decene experiments performed. Sample Collection. Aerosol size distribution measurements were performed with a differential mobility analyzer (DMA, TSI Model 3071) and a condensation nuclei counter (CNC, TSI Model 3760). The DMA and CNC were operated as a scanning electrical mobility spectrometer (SEMS) (Wang and Flagan, 1990) and generated particle size distributions every minute with a size range of about 10 nm to 200 nm. Once significant secondary aerosol had formed, as evidenced by growth of the seed particles, aerosol was coliected. Sampling typically began 4 to 6 h into an experiment. The smog chamber was deflated through filter samplers, each operating at 10 L min-!, Quartz fiber filters 47 mm in diameter from Pallflex (Putnam, CT) were used. Prior to usage, the filters were baked at 750 °C for at least 2 h. Blank, baked filters were extracted and found to have no background contamination. The filters were stored in glass jars with Teflon-lined lids at sub-zero temperatures immediately after collection. The storage jars were prepared prior to use by rinsing in distilled water, then twice with HPLC-grade methanol, and finally in 89 HPLC-grade methylene chloride. The open ends of the jars were covered with foil and the jars were baked at 550 °C for at least 4h. The filter samplers and the Teflon-lined lids of the jars were similarly cleaned by sonication in distilled water, then in HPLC-grade methanol, and finally in HPLC-grade hexane. The above protocol is similar to that employed by Hildemann et al. (1991). Sample Extraction. A new extraction protocol using supercritical CO2 has been developed for the quantitative analysis of secondary organic aerosol samples from smog chamber experiments and is outlined in the following Appendix. The extraction method was optimized by recovery studies of filters impregnated with 5 to 50 ul of an organic standard. The compounds in the organic standard are listed in the Appendix. These compounds were chosen as they have either been previously identified as gas-phase oxidation products (Paulson and Seinfeld, 1992; Atkinson, 1994) or they have relevant functional groups, for example, nitrates and hydroperoxides. Numerous extractions of the recovery standard were performed and no conversion of any of the species in the standard were observed. The SFE-GC/MS system does not appear to induce any reaction of the analytes. The optimal method was found to be extraction using supercritical COQ, modified with a 10% solution of acetic acid in methanol. The Suprex PrepMaster (Pittsburgh, PA) extraction unit and modifier pump were used. The filters were allowed to equilibrate in CO2 at 150 °C and 420 atm for 10 min. Then the filters were extracted for 30 min with CO2 flowing at approximately 1 ml min-!, Modifier was added at a rate of 2% of the CO? flow rate. Analytes and CO? passed directly through a heated transfer line to the gas chromatograph (GC). The GC column was cryo-cooled to -30 °C, trapping the analytes in the first few meters of the column while allowing the CO2 to vent. Once the extraction was complete, the GC stepped through its temperature program. GC/MS Analysis. A Hewlett Packard 5890 Series IT gas chromatograph and a Hewlett Packard 5989A mass spectrometer engine were used. After high resolution 90 chromatography using an HP-1701 60m fused silica column (14% cyanopropyl-phenyl methyl-polysiloxane) with a film thickness of 0.25 um and inner diameter of 0.25 mm, the MS analyses were performed by electron impact ionization. The Hewlett Packard ChemStation software (HP G1034C), in conjunction with the Wiley library of organic spectra, was employed to initially identify organic compounds in the samples. Except for dihydro-5-propyl-2(3H)-furanone and dihydro-5-pentyl-2(3H)-furanone, the species identified in the SOA were later confirmed by matching retention times with authentic standards and then quantified. Quantification of the two aforementioned compounds was accomplished using the response of 5-ethyl-2(3H)-furanone. All standards were purchased from Aldrich Chemical Co. (St. Louis, MO) and were used without further purification. Results Measured Aerosol Yield. The aerosol forming potential of l-octene and 1-decene has been previously studied. Wang et al. (1992) reported an average aerosol yield of 4.2% from 1-octene, and Grosjean et al. (1994) demonstrated the aerosol-forming potential of 1-decene. Aerosol yield is defined in the present study as the ratio of aerosol volume formed to the amount of parent hydrocarbon reacted. The aerosol size distribution data were corrected for wall losses and then integrated to determine the secondary aerosol volume concentration (V(t)), and converted to a mass basis assuming an aerosol density of 1.0 g cm73. Tables 4.2 and 4.3 list the species, and their densities, identified in secondary organic aerosol from l-octene and l-decene. A density of 1.0 g cm-3 is seen to be a reasonable approximation. The time-dependent aerosol yields are shown in Figure 4.1 as a function of organic mass concentration, according to the expression developed by Odum et al. (1996): Qa. i Y(t) =M (t) > 7__OM (1) OC i 14+ K' M(t) om oO 91 where Y(t) is aerosol yield (ug m-3/ug m-3), Mo(t) is the organic aerosol concentration (Ug m-3), aj is a proportionality constant relating the total amount of compound 7 in the gas- phase to the total amount of hydrocarbon reacted, and K' gy is the gas/particle partitioning coefficient. This expression incorporates the semi-volatile gas/particle partitioning absorption model of Pankow (1994ab) into the definition of yield. Each measured aerosol yield has an uncertainty associated with it. This error arises primarily from uncertainty in the hydrocarbon measurements, which themselves result from the inconsistency of the gas chromatograph response. The measured aerosol volume is virtually entirely secondary organic product, that is V(t) >> Vo. Since the relative humidity of the smog chamber was typically 30% or less at temperatures around 303K, water is not likely to be present in the aerosol phase, and the initial volume of seed aerosol is on the order of 0.01% to 1% of the final aerosol volume. The aerosol yields in Figure 4.1 are taken from approximately the first half of each experiment before the size distribution of the aerosol grew beyond the range of the instrument, and the data are consequently clustered at organic mass concentrations less than 10 ug m3. For clarity, some experiments were omitted from Figure 4.1 although the remaining data is consistent with the results shown. Extrapolation of the results in Figure 4.1 indicate that 1-octene and 1-decene may form secondary organic aerosol upwards of several percent of the amount of alkene reacted, for organic mass concentrations greater than 100 tg m3, which is consistent with the results of Wang et al. (1992). Composition of Secondary Organic Aerosol. The fraction of 1-octene secondary organic aerosol that was identified was 37% by mass for the experiment on 93- 9-26, 42% by mass for 93-8-22, and nearly 50% by mass for 93-8-28. The fraction of 1-decene secondary aerosol that was identified was 37% by mass for the experiment on 93- 9-3, 43% by mass for 93-9-1, and 45% by mass for 93-8-30 and for 93-10-25. These estimates were obtained by comparing the identified peak areas in a given chromatogram to 92 all peak areas in the chromatogram, and assuming an average MS response to convert peak areas to a mass basis. The unidentified fraction consists of a few peaks that were not identifiable with the Wiley library, together with the unresolved mixture that emerged late in the gas chromatograms. The intent of this study was to identify species in the secondary organic aerosol from the photooxidation of l-octene and 1-decene, and not perform a total carbon balance on the gas and particle phases. Only the portion of the particle-phase carbon which elutes from the GC is considered. 1-Octene. The species identified in the secondary aerosol resulting from the photooxidation of 1-octene in three smog chamber experiments are shown in Table 4.2. The distribution of the products, expressed as a fraction of the total identifiable mass, was determined utilizing standards to calibrate the GC/MS. The identified fraction of the secondary organic aerosol is primarily composed of heptanal, heptanoic acid, and dihydro- 5-propyl-2(3H)-furanone. Hexanal, dihydro-5-methyl-2(3H)-furanone, dihydro-5-ethyl- 2(3H)-furanone, 1-hexanol, octanal, dihydro-2(3H)-furanone, 1-nitrohexane, hexanoic acid, and octanoic acid appeared in lesser amounts. As stated previously, these species were confirmed by matching retention times and mass spectra with authentic standards. The distribution of heptanai, heptanoic acid, and dihydro-5-propyl-2(3H)-furanone is consistent over the three experiments considered. 1-Decene. The species identified in the secondary organic aerosol resulting from the photooxidation of 1-decene with nitrogen oxides are shown in Table 4.3. The secondary organic aerosol is composed largely of nonanal, nonanoic acid, and dihydro-5-penty|- 2(3H)-furanone. To a lesser extent, octanal, decanal, octanoic acid, decanoic acid, hexanal, 2-heptanone, heptanal, 1,2-epoxyoctane, l-octanol, and dihydro-5-ethyl-2(3H)- furanone were identified. The distribution of nonanal, nonanoic acid, and dihydro-5- pentyl-2(3H)-furanone is consistent for the 1-decene experiments on 93-8-30, 93-9-1, and 93-9-3, but is significantly different for 93-10-25. There is a shift from approximately 93 25% nonanoic acid in the earlier experiments to 7.3%, and a corresponding shift from 14% dihydro-5-pentyl-2(3H)-furanone to 44.3% for the experiment on 93-10-25. A possible explanation is that the average temperatures during the earlier experiments were near 30 °C while the average temperature on 93-10-25 was 24 °C. At lower temperatures more dihydro-5-pentyl-2(3H)-furanone may partition into the particle phase, thereby altering the distribution. The measurement from 93-10-25 is authentic, and further study is necessary to explain the observation. Estimated Relative Importance of Different Oxidants A comparison of the pseudo-first order rate constants, kg y[OH], ko3[03], knNo3[NO3], and ko@plOGPP)I, in the smog chamber experiments allows identification of the important paths in the photooxidation of l-octene and I-decene. The rate constants (Kou, ko3, KNO3, and kg(3p)) for 1-octene and 1-decene are given in Table 4.4. The SAPRC generalized organic/NOx photooxidation mechanism developed by Carter (1990) was employed to estimate time-dependent concentrations of OH, NO3> 03, and OP) for the experiments listed in Table 4.1. Although the SAPRC mechanism does not contain an explicit mechanism for either 1-octene or 1-decene, it includes a generalized mechanism for higher alkenes (>C2H4) that accounts for reaction with OH, 03, NO3, and OP). The mechanism has been evaluated against approximately 100 alkene experiments carried out in environmental chambers, and for single alkene-NO x simulations, the model reasonably predicts O3 maxima with an estimated uncertainty of 22% and NO oxidation rates with an estimated uncertainty of +24% (Carter and Lurmann, 1991). The simulations were performed with the rate constants for l-octene and I-decene, the generalized alkene mechanism, the inorganic NOx-air reactions, the reactions of RO2 and formaldehyde, and wall reactions, as suggested by Carter (1990). The simulations are sufficient to describe qualitatively the relative importance of 1-octene/1-decene reactions with OH, 03, NO3, and OP) in these smog chamber studies. 94 In Figure 4.2, pseudo-first order rate constants are shown as a function of time during the 1-octene experiment conducted on 22 August 1993. For the first 100 min, the OH reaction dominates the chemistry, accounting for 20% of the 1-octene decay. At 100 min, reaction with 03 surpasses that of OH; increase in kQ3[03] coincides with the rapid decay of l-octene after 100 min. Figure 4.3 shows the pseudo-first order rate constants as a function of time for the 1-decene experiment on 30 August 1993. Similar to the 1-octene experiments, the rapid 1-decene decay 100 min into the experiment coincides with the rise in kQ3[03]. Although the initial 1-decene decay is largely a result of OH, in contrast to 1-octene, the initial reaction with O(P) is predicted to be faster than with O03, and hence OP) chemistry should be considered as well. Gas-Phase Chemical Mechanisms Leading to Observed Aerosol Products Aldehyde Formation. Products identified in the aerosol phase are highlighted in Figures 4.4-4.12. In these experiments, the formation of heptanal from 1-octene, and correspondingly nonanal from |-decene, arise from the reaction of the alkene with O03 and OH. Heptanal and nonanal result from the addition of ozone across the double bond in 1- octene and 1-decene, respectively. The current understanding is that ozone forms a 1,2,3- trioxolane adduct which then decomposes into two excited Criegee biradicals and two aldehydes: heptanal/nonanal and formaldehyde (Atkinson, 1994; Grosjean et al., 1996b). The excited biradicals, denoted as []*, may thermally stabilize or decompose to form other products, of which one path leads to the formation of heptanal/nonanal (see Figure 4.4.). Figure 4.5 demonstrates the formation of heptanal and nonanal from OH attack on the two alkenes. OH may add to either end of the double bond, but addition to the terminal carbon results in a more stable radical (Streitwieser and Heathcock, 1976). The B-hydroxyalky] radical rapidly adds O02. After conversion of NO to NO2, the resulting B-hydroxyalkoxy radical can then decompose to heptanal/nonanal. Figure 4.5 also 95 contains a suggested pathway to hexanal/octanal from the initial OH attack. Grosjean et al. (1996b) detected hexanal and octanal from reaction of l-octene and |-decene with O03. They suggest an alternative mechanism originating from the initial O3 attack on 1-octene/1-decene to form hexanal/octanal. Carboxylic Acid Formation. In addition to heptanal and nonanal, the secondary organic aerosol of l-octene and 1-decene is composed largely of heptanoic acid and nonanoic acid, respectively. One possible route to carboxylic acid is from oxidation of the aldehyde. Figure 4.6 suggests a possible course involving H-abstraction by OH from the aldehyde, and subsequent addition of O02 to form a peroxy radical. This radical can react with NO to form NO? and an alkoxy radical. The alkoxy radical can further react with another alkene or another aldehyde such as heptanal/nonanal or formaldehyde to abstract an H-atom, resulting in the formation of heptanoic acid/nonanoic acid. Other routes leading to the production of heptanoic acid and nonanoic acid are also possible. The peroxy radical in Figure 4.6, RC(O)OOs, may react with HO2° or RO2° to yield heptanoic or nonanoic acid. Studies of peroxymethylene and water provide evidence for the formation of formic acid via the following sequence (Hatakeyama et al., 1981): CH200 + HeO —— [CH200-H20] ——> HCOOH + HeO It is possible that the formation of C7 and C9 carboxylic acids occurs from isomerization of the thermally stable biradical with the process being similarly facilitated by water. A possible course for the isomerization is shown in Figure 4.4. Another mechanism by which heptanoic acid and nonanoic acid are formed is the immediate isomerization of the excited biradical, which is also outlined in Figure 4.4 (Atkinson, 1994; Atkinson and Lloyd, 1984). Detectable amounts of octanal and octanoic acid were identified in the 1-octene aerosol samples. Similarly, small quantities of decanal and decanoic acid were identified in the l-decene aerosol samples. Paulson and Seinfeld (1992) investigated the gas-phase 96 chemistry of 1-octene with O3, OH, and o3 P). They found that octanal, 1,2-epoxyoctane, and 2-octanone arose from the addition of O(3P). A generalized mechanism of O(P) adding to an alkene and producing the aldehyde is shown in Figure 4.7. Noting the low yields of octanal in the mixed oxidant experiments of Paulson and Seinfeld (1992) in addition to consideration of Figure 4.2, it is reasonable that very little octanal and decanal were detected in the aerosol. As outlined in Figure 4.6, the production of the corresponding carboxylic acids possibly results from the atmospheric oxidation of the aldehydes. Lactone Formation. The remaining significant portion of the aerosol was identified as dihydro-5-propyl-2(3H)-furanone for l-octene and dihydro-5-pentyl-2(3H)-furanone for 1-decene. Wang et al. (1992) suggested two potential mechanisms for the formation of dihydro-5-propyl-2(3H)-furanone from heptanal and from the C7-Criegee biradical. These two mechanisms are shown in Figure 4.8. Heptanal may lead to dihydro-5-propyl-2(3H)- furanone from an initial OH radical attack with subsequent oxygen addition. Internal cyclization of the o-carbonyl alkoxy radical results in the lactone. Wang et al. (1992) also proposed the direct rearrangement of the C7-Criegee biradical to form the o-carbonyl alkoxy radical and then dihydro-5-propyl-2(3H)-furanone. It is generally known that these lactones are readily formed from y-hydroxycarboxylic acids (Streitwieser and Heathcock, 1976). The conversion of the y-hydroxycarboxylic acid to its lactone is particularly facile in the presence of a small amount of acid, and the equilibrium shifts to the lactone when there are numerous alkyl] substituents on the lactone. The detailed mechanism of lactone formation from y-hydroxycarboxylic acids has been extensively investigated and is outlined in Figure 4.9 (Streitwieser and Heathcock, 1976). If y-hydroxycarboxylic acids form from the photooxidation of alkenes, the origin of the lactones can arise from four sources. Firstly, the conversion from the y-hydroxycarboxylic acid to the lactone may occur in the particle phase. The presence of heptanoic acid or 97 nonanoic acid in the particle phase would be sufficient to cause formation of the lactone. The other possibilities include cyclization during supercritical fluid extraction of the SOA from the filter samples, elution through the column of the gas chromatograph, and cyclization in the mass spectrometer. Because the gas chromatograph retention times of the sample lactones and the authentic standards were close, indicating a match, it is likely that the cyclization occurred either in the particle phase, during sample extraction, or elution through the GC column. Standards of y-hydroxycarboxylic acids are generally not available and the step at which cyclization occurs cannot yet be determined and is a subject for future investigation. Cyclization in the particle-phase, the oxidation processes resulting in dihydro-5-propyl- 2(3H)-furanone and dihydro-5-pentyl-2(3H)-furanone and their corresponding y- hydroxycarboxylic acid precursors, is proposed in Figure 4.10. The y-hydroxycarboxylic acid can be derived from OH attack on the alkene. Following the initial hydroxyl radical attack on the alkene, oxygen rapidly adds to the alkyl radical resulting in an alkylperoxy radical. Nitric oxide is converted to nitrogen dioxide and the alkylperoxy radical to an alkoxy radical. A 1,5-hydrogen shift creates a new dihydroxyalkyl radical which subsequently reacts with oxygen and with nitric oxide to a dihydroxyalkoxy radical. Another 1,5-hydrogen shift creates a trihydroxyalky! radical which rapidly adds oxygen to yield a trihydroxyalkylperoxy radical. This radical then reacts with nitric oxide to become a trihydroxyalkoxy radical. The alkoxy radical rearranges and loses CH2OH to yield the y- hydroxycarboxylic acid. The recent work of Kwok et al. (1996ab) of potentially identifying B-hydroxycarbonyls from the isomerization of B-hydroxyalkoxy radicals is consistent with these mechanisms. Figures 4.11 and 4.12 outline a possible course by which dihydro-5-ethyl-2(3H)-furanone and dihydro-5-methyl-2(3H)-furanone are formed from l-octene. The corresponding analogs for 1-decene were not definitively identified. 98 Figures 4.11 and 4.12 are similar to Figure 4.10 with respect to the sequence of a 1,5- hydrogen shift and oxygen addition. As suggested earlier, the role of higher alkenes in the atmosphere is important, not only with respect to ozone formation but also secondary organic aerosol formation. Comprehensive studies of the composition of urban organic aerosol at a molecular level have been conducted (Mazurek et al., 1989; Rogge et al., 1993). Over 80 organics from various classes (i.e., n-alkanes, n-alkanoic acids) were quantified. Octanoic acid, nonanoic acid, decanoic acid, and nonanal were identified. In addition to primary sources, the photooxidation and subsequent gas-to-particle conversion of the reaction products of 1- octene, 1-nonene, and 1-decene could contribute to these ambient levels. Conclusions The composition of secondary organic aerosol from the NOx-air photooxidation of 1-octene and |-decene has been investigated. The dominant species in l-octene aerosol were heptanal, heptanoic acid, and dihydro-5-propyl-2(3H)-furanone. The corresponding species in l-decene aerosol were nonanal, nonanoic acid, and dihydro-5-pentyl-2(3H)- furanone. Gas-phase mechanisms of the reactions of 1-octene/1-decene with ozone, nitrate radicals, and hydroxyl radicals have been proposed leading to these products. The mechanisms were outlined generally, and R can be extended (i.e., R=H to CnpH2n+1) to include higher lt-alkenes. The reactions leading to the dominant species in the 1-octene/1-decene aerosol are summarized in Figure 4.13. 99 Appendix: Extraction of Secondary Organic Aerosol Components Using Supercritical CO2 In this study, secondary organic aerosol (SOA) was collected on quartz fiber filters for subsequent molecular composition analysis via gas chromatography and mass spectrometry. It was determined that liquid solvent extraction may not be the optimal method to recover SOA species. Because traditional solvent techniques often necessitate concentration of solvent volumes from several hundred milliliters (ml) to volumes of tens of microliters (ul) via evaporation of the solvent, significant loss of SOA could result. In recent years, supercritical fluid extraction (SFE), usually with CO? and a co-solvent, has received increased attention as a replacement for conventional liquid solvent extractions (Camel et al., 1993; Hawthorne et al., 1993; Janda et al., 1993). Comparison between Soxhlet extraction, thermal desorption, other solvent methods, and SFE, have demonstrated SFE to be a viable alternative (Camel et al., 1993; Hansen et al., 1995; Furton and Rein, 1992). A further advantage of SFE is its ease to couple directly to various analytical instruments including gas chromatography, liquid chromatography, and supercritical fluid chromatography (Janda et al., 1993; Hansen et al., 1995). Development of a method to extract secondary organic aerosol from quartz fiber filters utilizing supercritical fluid extraction is described here. The supercritical fluid extractor manufactured by the Suprex Corporation was employed in this study. The Suprex instrument can operate in an off-line mode, in which it collects the sample into a vial containing a small aliquot of solvent, or it can operate in an on-line mode in which it passes the sample directly to an analytical instrument. A comparison of the off-line and on-line sample collection methods was performed, as well as an optimization of key operating parameters, as suggested in the literature (Furton and Rein, 1992; Knipe et al., 1992; Levy et al., 1992; Foley and Crow, 1992): temperature of the supercritical CO2, pressure, choice of co-solvent (or modifier) to use with the supercritical CO2, quantity of modifier, 100 and extraction duration. Filters were impregnated with a standard solution of typical gas- phase photooxidation products, and then were used in the extractions for the off-line and on-line comparisons. Although it has been reported that recoveries from impregnated filters or other impregnated sample media are not adequate indicators of extraction efficiencies from actual environmental samples (Hawthorne et al., 1993), the comparison of recoveries did provide information on the effectiveness of the technique. Conditions with the best overall extraction efficiencies were found to be achieved using the supercritical fluid extractor in the on-line mode, coupled directly to the GC with the CO? at 150 °C, 420 atm, with 2% modifier of 10% acetic acid in methanol. Experimental Chemicals and Instrumentation. All organics used in the standards and extraction testing procedures were obtained from Fluka Chemical Corp. (Ronkonkoma, NY), Aldrich Chemical Co. (St. Louis, MO), EM Science (Gibbstown, NJ), and Fisher Scientific (Fair Lawn, NJ), and were used as received. Supercritical Fluid Extraction/Chromatography (SFE/SFC) grade CO2 was purchased from Air Products and Chemicals Inc. (Long Beach, CA). Quartz fiber filters from the Pallflex Products Corp. (Putnam, CT) were used. The Suprex Corporation (Pittsburgh, PA) supercritical fluid extractor consists of three parts: the PrepMaster, AccuTrap, and a modifier pump (Levy, 1991; Ashraf-Khorassani et al., 1992). The PrepMaster houses the oven in which the extraction cell is placed, and also the two pumps for the CO2. The oven is rated to 150 °C and the pumps are capable of pressurizing the extraction cell to 500 atm. A variety of extraction cell volumes are available, from 0.5 ml to 50 ml. The 3 ml cell was used in this study. The modifier pump works in conjunction with the PrepMaster by supplying a prescribed amount of solvent to the extraction cell in order to modify the effective polarity of the supercritical CO2. The 101 PrepMaster can be operated in a static or dynamic mode. In the static mode, the sample is pressurized with COQ and held at a constant temperature and pressure for a given amount of time. In the dynamic mode, CO2 continually flows through the extraction cell for given amount of time at a particular temperature and pressure. The CO? and analytes can then be collected on-line or off-line. In the on-line mode, the CO2 with the analytes can pass through a heated, stainless steel line directly to the injection port of the GC. The GC cryogenically collects and focuses the sample in the first meter of a capillary GC column maintained at -30 °C. The AccuTrap is used for off-line collection. The AccuTrap consists of a heated restrictor through which the CO2 and analytes expand from extraction pressures to atmospheric pressure. After the restrictor, the CO? along with the analytes pass over a bed of glass beads. This bed can be maintained at temperatures from -40 to 60-°C. At the end of the extraction, the bed is washed with a prescribed quantity of a given solvent. The solvent and analytes are collected into a vial. A Hewlett Packard (HP) 5890 Series Hl gas chromatograph equipped with electronic pressure control, and a 5989A mass spectrometer engine were used for detection and quantitation of recoveries for the SFE studies. Separation of standards was achieved using an HP-5MS 30m x 0.25 mm internal diameter capillary column with a phase thickness of 0.25 um of 5% phenylmethylsiloxane. For the on-line studies, the temperature programming of the gas chromatograph consisted of maintaining an injection temperature of 210 °C, holding the oven at -30 °C during extraction, and then increasing to 250 °C. The GC/MS interface was maintained at 250 °C. The MS analyses were performed by electron impact ionization. The GC/MS was typically calibrated every two extractions. Quantitation with the mass spectrometer had probable errors +27% of the value. For example, for an average recovery for a given set of extraction conditions of 85%, this value iS more precisely represented as 0.85+0.21, and hence average extraction efficiencies over 80% were considered sufficient. It is important to note that, although a particular 102 temperature, pressure, and modifier were prescribed, small deviations (less than +5%) from these set-points will still result in adequate recoveries of samples. Procedure for Recovery Studies by SFE. The quartz fiber filters were impregnated with aliquots ranging from 5 to 50 wl of an organic standard. The standard solution contained an approximate concentration of 1 mg ml“! each in methanol: butyl ester of nitric acid, heptanal, hexanoic acid, nonanal, 2-ethylhexyl nitrate, 2-nitro-m- xylene, benzoic acid, 5-nitro-m-xylene, undecanal, decanoic acid, pentanedioic acid, hexanedioic acid, dodecanoic acid, and tetradecanoic acid (Forstner, 1996). The filters were extracted immediately after spiking. Compound responses were compared to those from equivalent volume on-column injections of the standard. After each extraction, the SFE cell was cleaned by extracting the empty cell for 30 min at 120 °C and 450 atm. The cleanliness of the system was then verified before each sample extraction. Results Off-line studies. Prior to optimizing the operating parameters of the supercritical fluid extractor for maximal recovery, the method of sample collection was verified (Suprex Corporation, 1994). A comparison of the off-line (i.e., AccuTrap) and on-line (i.e., heated transfer line to gas chromatograph) sample collection methods was performed. The AccuTrap was first tested to determine its efficiency in collecting the species in the standard solution. The bed of glass beads in the AccuTrap was impregnated with 50 wl of the standard. Initially, the choice of collection solvent and desorption temperature were considered (Langenfeld et al., 1992; Suprex Corporation, 1994). Other parameters include the volume of collection solvent, the rate at which the collection solvent passes over the trap, and the collection temperature during extraction. Since all compounds were considered as equally important, the optimal extraction conditions were considered to be those that result in the best possible overall extraction efficiency. Because recoveries of the 103 standard from the trap alone without extraction were poor, typically 30% or less, it was decided that no further studies utilizing off-line collection would be performed. On-line studies. The following parameters were optimized to obtain the best recoveries: temperature, pressure, choice of modifier, flow rate of modifier to the extraction cell, and extraction duration (Camel et al., 1993; Furton and Rein, 1992; Knipe et al., 1992; Levy et al., 1992; Suprex Corporation, 1994). Once the ranges of temperature and pressure were identified, a simplex approach was used to fine tune the temperature and pressure (Foley and Crow, 1992). The effect of extraction duration on recoveries was initially compared. It was found that varying the times the instrument was held in its static mode had no effect on the recoveries. The duration of the dynamic extraction, however, was found to have significant effect on the extraction efficiencies. For each extraction, two quartz fiber filters impregnated with 50 ul of standard were extracted at 140 °C, 400 atm., with a modifier of 10% acetic acid in methanol added to the cell at 2% the flow rate of the CO2. Reasonable extraction efficiencies were obtained with a 30 min dynamic extraction. Recoveries from three extractions with different pressures were compared. For each pressure, 50 ul of the standard was extracted from a quartz fiber filter at 80 °C with a 10% acetic acid in methanol modifier being added to the extraction cell at 10% of the CO2 flow rate. The best recoveries were achieved at the higher pressure of 400 atm. A series of extractions with varying temperatures were also performed to determine an optimal temperature. Again, 50 ul of standard was extracted at 400 atm with 10% acetic acid in methanol modifier added to the cell at a rate of 10% of the CO? flow rate. Better recoveries were achieved at higher temperatures. Based on the comparison of collection solvents in the off-line studies, the effectiveness of methanol, ethanol, isopropanol, ethyl acetate, and 10% acetic acid by volume in methanol, as modifiers, was studied. The modifier for further extractions was chosen to be the solution of 10% acetic acid by volume in methanol 104 in order to adequately recover organic acids from quartz fiber filters. Once the basic conditions of the system were determined, a simplex approach was used to narrow the temperature and pressure ranges for optimal extraction efficiencies. Quartz fibers filters were impregnated with very small aliquots of 5 ul of the standard. The optimal conditions were chosen to be 420 atm, 150 °C, with 2% modifier of 10% acetic acid by volume in methanol. The extraction had a static mode of 10 min and then 30 min dynamic mode. Table 4.5 lists the fractional recoveries for each compound in the standard, extracted at these optimal conditions. Acknowledgments This work was supported by U.S. Environmental Protection Agency Exploratory Environmental Research Center on Airborne Organics (R-819714-01-0) and National Science Foundation grant ATM-9307603. 105 References Ashraf-Khorassani M., Houck R. K. and Levy J. M. (1992) Cryogenically cooled adsorbent trap for off-line supercritical fluid extraction. J. Chromatogr. Sci. 30(9), 361-366. Atkinson R. (1994) Gas-phase tropospheric chemistry of organic compounds. J. Phys. Chem. Ref. Data Monograph 2, 1-216. Atkinson R. and Lloyd A. C. (1984) Evaluation of kinetic and mechanistic data for modeling of photochemical smog. J. Phys. Chem. Ref. Data 13(2), 315-444. Camel V., Tambute A. and Caude M. (1993) Analytical-scale supercritical fluid extraction: a promising technique for the determination of pollutants in environmental matrices. J. Chromatogr. 642, 263-281. Carter W. P. L. (1990) A detailed mechanism for the gas-phase atmospheric reactions of organic compounds. Atmospheric Environment 24A(3), 481-518. Carter W. P. L. and Lurmann F. W. (1991) Evaluation of a detailed gas-phase atmospheric reaction mechanism using environmental chamber data. Atmospheric Environment 25A(12), 2771-2806. Foley J. P. and Crow J. A. (1992) Systematic multiparameter strategies for optimizing supercritical fluid Chromatograhpic Separations. ACS Symposium Series 488, 304- 335. Forstner H. J. L. (1996) Aerosol formation from atmospheric hydrocarbon photooxidation. Ph.D., California Institute of Technology. Furton K. G. and Rein J. (1992) Relative effect of experimental variables. ACS Symposium Series 488, 237-250. 106 Grosjean D. and Seinfeld J. H. (1989) Parameterization of the formation potential of secondary organic aerosols. Atmospheric Environment 23, 1733-1747. Grosjean D., Williams E. L., Grosjean E. and Novakov T. (1994) Evolved gas-analysis of secondary organic aerosols. Aerosol Sci. Technol. 21, 306-324. Grosjean E., de Andrade J. B. and Grosjean D. (1996a) Carbonyl products of the gas- phase reaction of ozone with simple alkenes. Environ. Sci. Technol. 30, 975-983. Grosjean E. and Grosjean D. (1996) Carbonyl] products of the gas phase reaction of ozone with C5-C7 alkenes. Environ. Sci. Technol. 30, 1321-1327. Grosjean E., Grosjean D. and Seinfeld J. H. (1996b) Atmospheric chemistry of 1-octene, 1-decene, and cyclohexene: gas-phase carbony! and peroxyacy! nitrate products. Environ. Sct. Technol. 30, 1038-1047. Hansen K. J., Hansen B. N., Cravens E. and Sievers R. E. (1995) Supercritical fluid extraction-gas chromatographic analysis of organic compounds in atmospheric aerosols. Anal. Chem. 67, 3541-3549. Hatakeyama S., Bandow H., Okuda M. and Akimoto H. (1981) Reactions of CH,00 and CH( VA,) with HO in the gas phase. J. Phys. Chem. 85, 2249-2254. Hawthorne S. B., Miller D. J., Burford M. D., Langenfeld J. J., Eckert-Tilotta S. and Louie P. K. (1993) Factors controlling quantitative supercritical fluid extraction of environmental samples. J. Chromatogr. 642, 301-317. Hildemann L. M., Markowski G. R. and Cass G. R. (1991) Chemical composition of emissions from urban sources of fine organic aerosol. Environ. Sci. Technol. 25(A4), 744-759. 107 Janda V., Bartle K. D. and Clifford A. A. (1993) Supercritical fluid extraction in environmental analysis. J. Chromatogr. 642, 283-299. Knipe C. R., Gere D. R. and McNally M.-E. P. (1992) Supercritical fluid extraction: developing a turnkey method. ACS Symposium Series 488, 251-265. Kwok E. S. C., Atkinson R. and Arey J. (1996a) Isomerization of B-hydroxyalkoxy radicals formed from the OH radical-initiated reactions of C4-Cg I-alkenes. Environ. Sci. Technol. 30, 1048-1052. Kwok E. C., Arey J. and Atkinson R. (1996b) Alkoxy radical isomerization in the OH radical-initiated reactions of C4-Cg n-alkanes. J. Phys. Chem. 100, 214-219. Langenfeld J. J.. Burford M. D., Hawthorne S. B. and Miller D. J. (1992) Effects of collection solvent parameters and extraction cell geometry on supercritical fluid extraction efficiencies. J. Chromatogr. 594, 297-307. Levy J. M. (1991) Advances in analytical SFE. Amer. Lab. 23(12), 25-32. Levy J. M., Storozynsky E. and Ashraf-Khorassani M. (1992) Use of modifiers in supercritical fluid extraction. ACS Symposium Series 488, 336-361. Lurmann F. W. and Main H. H. (1992) Analysis of the ambient VOC data collected in the Southern California Air Quality Study. (Final report ARB Contract No. A832-130). California Air Resources Board, February 28. Mazurek M. A., Cass G. R. and Simoneit B. R. T. (1989) Interpretation of high-resolution gas chromatography and high-resolution gas chromatography/mass spectrometry data acquired from atmospheric organic aerosol samples. Aerosol Sci. Technol. 10, 408- 420. 108 Pankow J. F. (1994a) An absorption model of gas/aerosol partitioning involved in the formation of secondary organic aerosol. Atmospheric Environment 28, 189-194. Pankow J. F. (1994b) An absorption model of gas/particle partitioning of organic compounds in the atmosphere. Atmospheric Environment 28, 185-188. Paulson S. E. and Seinfeld J. H. (1992) Atmospheric photochemical oxidation of 1-octene: OH, O03, and OP) reactions. Environ. Sci. Technol. 26, 1165-1173. Rogge W. F., Mazurek M. A., Hildemann L. M., Cass G. R. and Simoneit B. R. T. (1993) Quantification of urban organic aerosols at a molecular level: identification, abundance and seasonal variation. Atnospheric Environment 27A(8), 1309-1330. Streitwieser A. Jr. and Heathcock C. H. (1976). Introduction to Organic Chemistry. Macmillan Publishing, New York. Suprex Corporation (1994). Supercritical fluid technology training manual. Wang S. C. and Flagan R. C. (1990) Scanning electrical mobility spectrometer. Aerosol Sci. Technol. 13, 230-240. Wang S. C., Paulson S. E., Grosjean D., Flagan R. C. and Seinfeld J. H. (1992) Aerosol formation and growth in atmospheric organic/NO, systems-I. outdoor smog chamber studies of C7- and Cg- hydrocarbons. Atmospheric Environment 26A, 403-420. Zhang Z.-H., Shaw M., Seinfeld J. H. and Flagan R. C. (1992) Photochemical aerosol formation from o-pinene and B-pinene. J. Geophys. Res. 97(D18), 20717-20729. 109 0.020 | ] | l 0.015 aan os ae ° a E a oD _ Pad _ B 0.010 —— S ae << a re) 2 a ep) rae 0.005 wae 1-octene 93/9/26 1-octene 93/8/22 1-decene 93/9/1 ----- Fit to 1-octene data Fit to 1-decene data 20 30 40 50 60 70 oO L 1 1-octene 93/8/28 A Oo organic mass concentration (ug m_~) Figure 4.1 Time dependent SOA yields of individual 1-octene and 1-decene experiments as a function of organic mass concentration (Mo(t)). The production of secondary organic aerosol is controlled by an equilibrium partitioning of semi-volatile compounds between the gas-phase and organic matter phase, described by equation (1). A two-product model of equation (1) was fitted to the experimental data. Dates of experiments indicated (see Table 4.1). i10 10° J] 7 > 7 5 10° & 4 44 10° A 73 TT a | \ —®— ko, [0,] 10° —— ko, [OH] 42 —®— kyo3 [NO3] A — Koyap) [OCPP)] —*«— 1-octene (tudd) uolesjUs9U0D SsUAaye pseudo-first order rate constant (s') 10 -8 l | L j i | lL l IL | fe) O 40 80 120 160 200 10 time (min) Figure 4.2. Comparison of pseudo-first order rate constants for OH, NO3, O03 and OP) for 22 August l-octene experiment. 111 1 0° T T T T T T T T T T T T 6 10 aol, oO a TT TTIMHT —8— ko [93] —— kp, [OH] @— kyog INO3] 42 3 \ > Kovap) [OC P)] -7 | —* 1-decene 10 | w (widd) uonesuUedU0 susye pseudo-first order rate constant (s') 10 £- 3 “+ 1 10° I | J l | l | | | I l I re) 0 40 80 120 160 200 240 280 time (min) Figure 4.3. Comparison of pseudo-first order rate constants for OH, NO3, 03 and O(3P) for 30 August 1-decene experiment. 112 R=C3H7 octene R=CsHg decene wNe t Ro ™: tf 869 oo + -cH:00 | + HCH R=C3H7 heptanal R=Cs5Hg nonanal va \ a a9 ~~ : 0-0. R=Cg3H7 heptanal R=CsHg nonanal R=C3H7 heptanoic acid R=CsHg nonancic acid Figure 4.4. Mechanism of 03 addition to 1-octene/1-decene leading to heptanal/nonanal. RONEN I °OH R=C3H7 octene R=Cs5H9 decene R=CsH7 heptanal R=CsHg nonanal Ro ~~ |: «CHsOH O 113 ; OH Oz OH R olek OH aaa Oe ° I Ro HC-CH2OH 9 | aon R=CgH7 hexanoic acid R=CsHg octanoic acid R=Cs3Hy7 hexanal R=CsHg _ octanal Figure 4.5. 1-Octene-/i-Decene-OH pathway leading to heptanal/nonanal and hexanal/octanal. 114 NO O *OH 0 Oo O 0 A J). Jk —+}- JL R+ + CO, R~ -H R R7™ ~O-0O° R” “O° NO2 R'H, R"CHO R = alkyl group e.g. CgHy3 R"=H, alkyl group Hoo, ROos » O “Rls on R° OH R'CcO Figure 4.6. Mechanism of aldehyde oxidation to its carboxylic acid. RONEN OPP) ow, + RON . R=Cs3H7 octanal R=CsHg decanal Figure 4.7. 1-Octene/1-Decene-O(3P) pathway leading to octanal/decanal. 115 HO, . RO» « H °OH Oz fever 2 OH Ro a Ror Ro ° fe) Oo fe) R=C3H; heptanal R=CzHg nonanal NO NO, re) oO: AN" Ho, + [R Oo; -— —R — “UF OT + 00, R=C3H, dihydro-5-propyl-2(3H)-furanone a-carbonyl alkoxy radical R=C.Hg dihydro-5-pentyl-2(3H)-furanone O2 or R . R=C3H, C, Criegee intermediate R=CsHg Cg Criegee intermediate - HO, Figure 4.8. Possible mechanism leading to dihydro-5-propyl-2(3H)-furanone and dihydro-5-penty]-2(3H)-furanone from heptanal and nonanal (Wang et al., 1992). 116 R=C3H7 dihydro-5-propyl-2(3H)-furanone R=CsHg dihydro-5-pentyl-2(3H)-furanone Figure 4.9. Cyclization of y-hydroxycarboxylic acid to its lactone (Streitwieser and Heathcock, 1976). 117 aoe ot pA AT ay ‘ mye + 2 1,5-H shift H ". NO O: H H . }. . OH OH 1,5-H snitt OH + , em 3. VBS __. An te n= [Ra Ore 0 + HO +L + «CH2OH R=C3H7 dihydro-5-propyl-2(3H)-furanone R=CsHg dihydro-5-pentyl-2(3H)-furanone Figure 4.10. 1-Alkene-OH pathway leading to y-hydroxycarboxylic acid and its lactone. 118 Oo, NO OH . OH \ OH RAS OW a A SH shit, \. PA , ; NO» O- 1,5-H shift fo) 0 o- on O2NO OH 0 : OH OH OH NO> OH H* R O + H,O0 R = CoHs dihydro-5-ethyl-2(3H)-furanone Figure 4.11. 1-Octene-OH pathway leading to dihydro-2-ethyl-2(3H)-furanone. Oo, NO oO OH H oO NO» OH QzOf yy O2 | neg HO +R OH OH dihydro-5-methyl-2(3H)-furanone Figure 4.12. 1-Octene-OH pathway leading to dihydro-5-methyl-2(3H)-furanone (R=C3H7). 119 AON I Ro r on O Ro oO t Og | 00° ,r~y RAJU: O Roo R. OO ne A r | A SS OH Ne O R. O.LO O Figure 4.13. Summary of gas-phase 1-alkene-OH and 1-alkene-O3 reactions leading to predominant products in aerosol. 120 Table 4.1. Initial conditions of outdoor smog chamber experiments. date HC NO NO2 NOx HC/NO, |particles No ratio ppm ppb ppb ppb ppbC/ppb #cm> l-octene| 8/22/93 4.8 987 452 1439 27 840 8/28/93 5.6 852 446 1298 34 510 9/26/93 2.6 687 314 1001 21 460 1-decene| 8/30/93 5.7 1202 603 1805 32 1100 9/01/93 5.7 1171 649 1820 31 450 9/03/93 6.0 1298 643 1941 31 260 10/25/93 2.7 773 368 1141 23 690 Table 4.2. Fraction of total identifiable organic mass in 1-octene SOA. organics 93-8-22 93-8-28 93-9-26 density ¢ cm=3 heptanal 0.375 0.227 0.325 0.818 heptanoic acid 0.266 0.321 0.222 0.918 dihydro-5-propy!-2(3H)-furanone 0.250 0.293 0.346 ~l hexanal 0.036 y 0.033 0.834 dihydro-5-ethyl-2(3H)-furanone 0.031 0.028 0.030 1.027 dihydro-5-methyl-2(3H)-furanone 0.017 0.088 0.024 1.057 1-nitrohexane 0.006 + 0.005 0.940 dihydro-2(3H)-furanone 0.006 0.005 0.009 1.120 1-hexanol 0.005 + 0.003 0.814 octanoic acid 0.003 0.031 not detected 0.910 octanal 0.002 + not detected 0.821 hexanoic acid 0.002 0.007 0.004 0.927 Detected and verified, but at levels too low to accurately quantify. 121 Table 4.3. Fraction of total identifiable organic mass in 1-decene SOA. organics 93-8-30 93-9-1 93-9-3 93-10-25 | density g em? nonanal 0.431 0.406 0.442 0.413 0.827 nonanoic acid 0.252 0.253 0.283 0.073 0.916 dihydro-5-pentyl-2(3H)-furanone 0.134 0.187 0.105 0.443 0.976 octanal 0.053 0.052 0.053 not detected 0.821 decanal 0.035 0.019 0.017 0.002 0.830 decanoic acid 0.032 0.025 0.025 0.036 0.893 dihydro-5-propy]-2(3H)-furanone 0.015 0.014 0.011 0.008 ~1 heptanoic acid 0.011 0.007 0.006 not detected 0.918 heptanal 0.008 t + t 0.818 2-heptanone 0.007 0.004 0.002 not detected 0.820 hexanal 0.006 tT 0.020 t 0.834 dihydro-5-ethy]-2(3H)-furanone 0.005 0.007 0.006 0.005 1,027 octanoic acid 0.005 0.009 0.011 0.021 0.910 1,2-epoxyoctane 0.004 0.013 0.017 not detected 0.839 1-octanol 0.002 0.003 0.004 0.001 0.827 Detected and verified, but at levels too low to accurately quantify. 122 Table 4.4. Rate constants at 298K (cm3 molecule! sl), l-octene 1-decene kou 40x1o-llt | 3.7x 10-114 ko3 1.7x 10-177 | 12x 10-17% kno3 | 1.2x 10-144 | 1.2x 10-14% kop) | 4.2 x 10-12 t 4.2 x 19°12 % t (Paulson and Seinfeld, 1992) + (Carter, 1990) Table 4.5. Fractional recoveries of standards using supercritical fluid extraction. standard recovery butyl ester of nitric acid 0.33 heptanal 0.96 hexanoic acid 0.95 nonanal 0.92 2-ethylhexyl nitrate 0.86 2-nitro-m-xylene 0.91 benzoic acid 0.85 5-nitro-m-xylene 0.84 undecanal 0.91 decanoic acid 0.91 pentanedioic acid 0.70 hexanedioic acid 0.73 dodecanoic acid 0.90 tetradecanoic acid 0.88 123 CHAPTER 5 CONCLUSIONS The first part of this work involves investigation of the physical aspect of secondary organic aerosol (SOA) formation. Outdoor smog chamber experiments were performed to compare aerosol yields from the photooxidation of toluene, m-xylene, p-xylene, ethylbenzene, m-ethyltoluene, p-ethyltoluene, and 1,2,4-trimethylbenzene in the presence of NOx. For all the aromatics, the aerosol yield was found to correlate with organic mass concentration according to semi-volatile gas/particle partitioning theory. Organic aerosol mass serves as the particulate-phase medium into which gas-phase species absorb. Therefore, the total amount of organic aerosol mass directly affects gas/particle partitioning. The greatest aerosol yields were attained from the Cg aromatics, and the smallest yields from toluene and ethylbenzene. These results provide a source of aerosol yield data that can be used by models predicting SOA formation. The largest contribution of this research to understanding atmospheric aerosol formation is the molecular characterization of secondary organic aerosol from aromatic photooxidation. As noted in the Introduction, numerous studies have demonstrated the aerosol formation potential of the above aromatic compounds, but few studies have addressed the composition. The present study represents a comprehensive effort to determine the composition of aerosol from aromatic photooxidation. This aerosol is predominantly unsaturated anhydrides, such as 2,5-furandione, and 3-methyl-2,5- furandione. The presence of these compounds is consistent with the current understanding of the gas-phase mechanisms of aromatic-OH photooxidation leading to ring-fragmentation products. The most important contribution is the identification of saturated furandiones and alkyl diketones. Not only are these compounds not predicted 124 from current mechanisms, they have not been previously reported in gas-phase studies, suggesting the possibility of particle-phase, photo-hydrogenation of the corresponding unsaturated species. The knowledge of aerosol composition has provided insight into elucidating gas-phase mechanisms of aromatic photooxidation. It has also provided further support for the gas/particle partitioning theory as compounds not expected to condense based on their relatively high vapor pressures are detected in comparable, if not greater, quantities in the aerosol than species predicted to exist in the particle phase. Additional outdoor smog chamber studies of octene and decene were performed to identify aerosol constitutents. The organics identified were consistent with the current understanding of alkene photooxidation. Finally, a novel sample preparation technique was developed to extract aerosol from filter samples using supercritical fluid CO2. A series of tests using a standard known solution of organics was performed to optimize the extraction protocol. This work demonstrates potential new areas of research in atmospheric aerosol formation. In gas/particle partitioning, the anomalies in the m-xylene curves of aerosol yield against organic mass need to be further investigated (Chapter 2). Since temperature was not a factor in the m-xylene experiments, it needs to be determined whether the discrepancies are due to: nucleation processes and hence a surface area effect; the assumptions of the model not holding in this particular case; or some other phenomena. It would be useful to complete the data set for all seven aromatics, by extending the range of organic mass concentrations for the aerosol yield correlations, and by determining partitioning coefficients. The potential areas of research in SOA composition are great. The unidentified portion (~70-85%) of SOA for each aromatic needs to be identified. Along with SOA characterization, current understanding of gas-phase aromatic oxidation mechanisms is largely incomplete. Studies to further knowledge of ring-fragmentation pathways and the 125 corresponding products are necessary. As well, determination of gas-phase product yields of these ring-fragmentation reactions would be useful for atmospheric models which incorporate these yields and gas/particle partitioning coefficients to quantitatively predict SOA formation. Finally, the possible formation of unsaturated furanones and furandiones (e.g., 2,5-furandione) from hydrogenation in the particle phase in sunlight needs to be further studied in order to verify suggested mechanism, and to determine other kinetic parameters such rate constants and product yields. 126 APPENDIX A Aerosol Measurement: Data Inversion from the Scanning Electrical Mobility Spectrometer The measurement of particle size distributions with particles less than 0.1 um in diameter has been accomplished with electrical mobility methods. The first instruments, such as the electrical aerosol analyzer (EAA) and the differential mobility analyzer (DMA), required significant measurement times, on the order of minutes, to acquire a size distribution. Since aerosol dynamics in smog chamber systems can vary rapidly, particularly when nucleation occurs, a technique developed by Wang and Flagan (1990) was used to measure the particle size distributions in the smog chamber experiments. Wang and Flagan's scanning electrical mobility spectrometer (SEMS) permits high resolution measurement of fine particle distributions on the order of seconds. SEMS monitors the transmission of particles through a time-varying electric field in a differential mobility analyzer (DMA). A condensation nuclei counter (CNC) was used to count the transmitted particles. The TSI Model 3071 DMA and TSI Model 3760 CNC were used. Custom software was used to collect the data. A complete description of the technique and the theory involved can be found in Wang and Flagan (1990). The DMA was operated similarly for all experiments presented. The flow of air through the DMA, termed the sheath flow, was approximately 16 L min-!. The aerosol sample flow rate was dictated by the condensation nuclei counters and was approximately 1.5L min-!. The DMA voltage was exponentially increased from 40 to 9500 V, thereby scanning the particle size distribution from 12 to 200 nm in diameter. The SEMS software inverted the raw data to yield time-resolved particle size distributions (Wang and Flagan, 1990). The data inversion was simplified by assuming perfect instrument response and that particles carry only one charge. The Fuchs model was employed to 127 estimate the bipolar charge distribution (Fuchs, 1963). An example of a particle size distribution is shown in Figure A.1. To better represent the data provided by the original SEMS software, new software was developed to account for more complex particle phenomena. The data from the DMA and CNC include particles greater than 100 nm in diameter. Particles smaller than 100 nm are mostly singly-charged, but larger particles often have multiple charges. The bipolar diffusion charging probability of particles of various diameters having none, one, or two negative or positive charges is shown in Figure A.2. As the particle diameter increases, the probability of multiple charges increases. As the particle diameter approaches 200 nm, the probability of two negative charges is 15%, while the probability of a 200 nm particle having one charge is only 25%. Multiply-charged particles on the size distribution are not accounted for in the original SEMS software. An algorithm was written to correct the SEMS inverted data for multiple-charging effects, and to update the Fuchs charge distribution. The inverted data was additionally corrected for particle losses in the DMA and for the CNC counting efficiency (Wang et al., 1992; Wang and Flagan, 1990). The Wiedensohler approximation of the Fuchs distribution was employed (Wiedensohler, 1988). The algorithm to account for multiply-charged particles involved subtracting from the smaller size bins those particles with larger diameters but multiple charges. The algorithm considered up to four charges per particle. The algorithm yields reasonable results if the distribution does not grow too far beyond the upper limit of the DMA, i.e., 200 nm. It was assumed that if the particle size distribution ends at 200 nm, those particles are mostly 200 nm in diameter and singly-charged, i.e., multiply-charged, larger particles are not present. The distribution at the smaller size bins can then be adjusted to account for the doubly-charged, triply-charged, and quadruply-charged 200 nm particles. This process continues and next considers a smaller particle that is, for example, 198 nm in diameter, and corrects the smaller size bins for multiply-charged 198 128 nm particles. The size distribution in Figure A.1 is corrected using the above code and is shown in Figure A.3, along with the original data inversion of Figure A.1. The inversion code is included after the figures. References Fuchs N. A. (1963) On the stationary charge distribution on aerosol particles in bipolar ionic atmosphere. Geofis. Pura. Appl. 56, 185-193. Wang S. C. and Flagan R. C. (1990) Scanning electrical mobility spectrometer. Aerosol Sci. Technol. 13, 230-240. Wang S.-C., Paulson S. E., Grosjean D., Flagan R. C. and Seinfeld J. H. (1992) Aerosol formation and growth in atmospheric organic/NO, systems-I. outdoor smog chamber studies of C7- and Cg-hydrocarbons. Atmospheric Environment 26A(3), 403-420. Wiedensohler A. (1988) An approximation of the bipolar charge distribution for particles in the submicron size range. J. Aerosol Sci. 19(3), 387-389. dN/dinD, 129 10000 ¢- 1000F 100- 10b- 1 L oe ee | i. ct rerirtl i Le 2 3 456 2 3 456 2 3 456 1 10 100 1000 D, (nm) Figure A.1. Particle size distribution from SEMS. 130 yor a t T i yperee me | T a ’ ~- ‘ -~ ’ a ond a : +o : ‘ is CO) H t at 1 ‘ 1 bn SP) . + s + % aN “ “sy x . s . ~ . ae Se, i>) . ~ Se, =| © ~ oa = ~ se = are Say = . 4 ~ Tee ~. ss, 4 ~ we — a ~ we. 410 ste, me ee sid ba Te ~ wee, ers Ror) \ —N NX rn =aN . VN . xv * oN \ © . * — NX Ee aml oN“ a NOS = . oN 40 os XN 30 oN nw aan 43 AN - 5 ad . a! Ot + AN den . ort toe \S Qi: : . oitl I: \, 4ov ‘ N Ne . [ie | lL L Litas | oe | rT 1 ben ps No I Ll oot oO A oot oOo a oot oO A = er rT rT o>) ° = © . (a) [aAe] eBieyo ye uolnoel 1000 D, (nm) Figure A.2. Bipolar diffusion charging probability of particles. 131 10000¢- E —— Corrected for multiple charging ids Inversion with SEMS software 1000F fall Cc Ke; 1OO0E- = ha od C 10- 1 1000 Figure A.3. Particle size distribution corrected for multiple charging compared with distribution from SEMS. aqaaaqaaqoaoaoananananaanaannaon 132 Program SEMSINV2 fe oe fs 24S oles 2s ais os fe 2c ois feof ofc oft fe ae afc afc afc fe fe ofc ofc ae af fe of nie fe ofc afc ofc ofc afc nhc of ofc ofc of af 2c ofc fe of ofc aks fe ofc ake aie oft ak 2 ok ok os ofc 2 oc oie ofc oie aks oie ok aie ae 32k 2k ee ae oe 2 Ke eee SEMSINV is a program to invert DMA data produced by the***** eke SEMS program. Corrections are made for losses in the ***** *kEE DM As and CNCs, and for multiple charging. Originally ***** ee written by Frank Bowman 11/95, and modified by Hak wee — Frank Bowman and HaliForstner, 4/96. OK Ae oi ok os eo sek KKK see — The command line is of the form: eek ok aie nie ak feo de a ek Her a SEMSINV dfile atime 7k ea Hert eka kok *ee** where dfile is the base name of the input data files, ***** eae Ak dfile = series of raw data files esi oka eae (e.g. etbmetla, etbmet1b,...) Teak Hak *#e*% and atime is the start time of the experiment il eR Rok with the format HHMM, HH=hours, MM=minutes eK ORs Bes 2 2 24s 2 fe 3 fe os fs 2 2s 2s 2s 3h of os fs fe fs 2s 2s 2s ie 2s 29s 2s is 2 oe a ofc ake 2c af ofc ofc ie 2c 2k Hs 2 ale afc 2K kc oe ofc 2s ai 2 ofc aft ofc a afc ofc ok ake ok ok of ok ok of CHARACTER*8 DFILE,RUNFILE,ATIME CHARACTER*12 DIFILE,DRFILE,IFILE,RFILE,PFILE,XFILE CHARACTER*12 OAFILE,OBFILE,ONFILE CHARACTER*12 adum INTEGER DLEN,RLEN,TLEN,TH,TM,NM2,NM3,NM4,DEXT,EFLAG INTEGER HR,MIN,SEC,TIM(200),nm5,nm6 REAL T0,PTNUM,TPC,TDC,CNCFCA,CNCFCB,TCOUNT,QMOC REAL T1,VTBL(100),D(120), IFACTORC(100),LOSS(120) REAL MCHRG(100, 100), TSTART,SUMA(200),SUMB(200) REAL TEND,TAVE REAL DL,VA,VB REAL nlossa, nlossb, na, nb real ca(120),cb(120),sa,sb,dna(120),dnb(120) REAL DNTA(120,200), DNTB (120,200) REAL NTOTA(200),NTOTB(200), VTOTA(200), VTOTB(200) real SATOTA(200),SATOTB(200) REAL NTOTAc(200), NTOTBc(200), VTOTAc(200), VTOTBc(200) real SATOTAc(200), SATOTBc(200) REAL LD,RF,DEL REAL dum,dum1,dum2,dum3,timsec c ***** Read command line. Get base file names and start time ***** write(*,*) ‘Data file:' read(*,23) dfile 23 ~format(a8) c c write(*,*) ‘Start time:' read(*,23) atime dfile='etbmet1' atime='0947' 133 dlen=index(dfile, '')-1 tlen=index(atime, ' ')-1 write(*,*) dfile,atime,dlen,tlen N=NARGS() TF(N.NE.3)THEN WRITE(*,*) ' ERROR: must specify datafile, runfile, time’ GOTO 999 ENDIF CALL GETARG(1,DFILE,DLEN) CALL GETARG(2,RUNFILE,RLEN) CALL GETARG(2,ATIME,TLEN) IF(DLEN.GT.6) DLEN=6 IF(RLEN.GT.7) DLEN=7 IF(TLEN.NE.4)THEN WRITE(15,*) "ERROR: time should be in HHMM form' GOTO 999 ENDIF oanaanaananaananan ° *ee** Assion input and output file names ***** difile=dfile c DIFILE=DFILE(1:DLEN)/T DRFILE=DFILE(1:DLEN)//R' ifile='loss.tbl' IFILE=T//RUNFILE(1:RLEN) RFILE='R'/RUNFILE(1:RLEN) PFILE='P’//RUNFILE(1:RLEN) XFILE='X'//RUNFILE(1:RLEN) OAFILE=DFILE(1:DLEN)//'.A' OBFILE=DFILE(1:DLEN)//'.B' ONFILE=DFILE(1:DLEN)//.NV' QO oan 0 c ***** Convert start time ***** READ(ATIME,5) TH,TM 5 FORMAT(2I2.2) T0=(TH*60+TM)*60 chflag=4 avg=2 tstart=tO-180 c ***** Read loss factor data from Ifile ***** OPEN(10,FILE=IFILE,STATUS='OLD’') read(10,*) read(10,*) DO I=1,114 READ(10,*) DG),LOSS() enddo CLOSE(UNIT=10) do i=1,57 134 d(i)=(d(i)+d(115-i))/2. loss(i)=(loss(i)+ioss(115-i))/2. enddo c ***** Create inversion matrix to remove multiply charged peaks ***** CALL CHRGMAT(CHFLAG,57,D,loss,MCHRG) c ***** Open inverted and raw data files and find start time ***** DEXT=1 T=0 CALL OPENFILE(DIFILE,DEXT,EFLAG,dlen) 7 READ(12,10,END=800) adum,timsec,dum1,dum2,cb(1),dum3,ca(1) 10 FORMAT(A1,6f10.2,f10.2,f10.2,f10.2) if(timsec.It.tstart)then do i=2,114 read(12,*,end=800) enddo goto 7 endif do i=2,114 read(12,10,end=800) adum,timsec,dum | ,dum2,cb(i),dum3,ca(i) enddo c ***** Read sets of data and times ***** 17 DO I=1,114 SUMA(D=ca(i) SUMB(1)=cb(i) ENDDO DO K=1,AVG-1 DO I=1,114 read(12,10,end=800) adum,timsec,dum 1 ,dum2,cb(i),dum3,ca(i) SUMA(D=SUMA(D+CA(i) SUMB(1)=SUMB(D+CB(i) ENDDO ENDDO c ** Average sets of up and down scans) ** DO I=1,57 dnA(D)=(SUMA(I)+suma(115-i)/AVG/2. dnB(1)=(SUMB(1)+sumb(115-i))/AVG/2. ENDDO CR 4k ok c ***** Correct for multiple charging ***** DO I=1,57 DNTAG,T)=0. 135 DNTB(I,T)=0. DO J=1,57 DNTA(,T)=DNTA(LT)+DNA(J)*MCHRG(LJ) DNTB(I,T)=DNTB(L,T)+DNB(J)*MCHRG(LJ) ENDDO ENDDO c ***** Calculate time ***** TAVE=(timsec-60*avg)/60. TIM(T)=Tave-(t0/60.) dt=tim(t)-tim(t-1) HR = TAVE/60. MIN = TAVE-60.*HR WRITE(*,20) HR,MIN 20 FORMAT('+ Time =',12':',I2) T=T+1 NTOTA(t)=0. VTOTA(T)=0. NTOTB(t)=0. VTOTB(T)=0. satota(t)=0. satotb(t)=0. NTOTAc(t)=0. VTOTAc(T)=0. NTOTBc(t)=0. VTOTBc(T)=0. satotac(t)=0. satotbc(t)=0. DO i=1,57 di=alog 10(d(i)/1000.) pk=3.54345+13.4646*d1+9. 16105 *dl**2+1.8378*d1**3 beta=dt*10.**pk ifGi.eq.1)then DL=alog(DG+1)/DQ)) elseif(i.eq.57)then DL=alog(D()/Dii-1)) else DL=alog(DG+1)/DG-1))/2. endif na=DNTAG,t)*DL ntota(t)=ntota(t)+na va=DNTAG,t)*DL*3.1416/6.*D(i)**3.* 1Le-9 vtota(t)=vtota(t)+va 136 sa=dnta(i,t)*d1*3.1416*d(i)**2.* le-6 satota(t)=satota(t)+sa nlossa=beta*na + nlossa vlossa=beta*va + vlossa salossa=beta*sa + salossa nb=DNTB(i,t)}*DL ntotb(t)=ntotb(t)+nb vb=DNTB(i,t)*DL*3.1416/6.*D(i)**3.*1le-9 vtotb(t)=vtotb(t)+vb sb=dntb(i,t)*d1*3.1416*d(i)**2.* Le-6 satotb(t)=satotb(t)+sb nlossb=beta*nb + nlossb vlossb=beta* vb + vlossb salossb=beta*sb + salossb ENDDO ntotac(t) = ntota(t) + nlossa vtotac(t)=vtota(t)+vlossa satotac(t)=satota(t)+salossa ntotbc(t)=ntotb(t)+nlossb vtotbc(t)}=vtotb(t)+vlossb satotbc(t)=satotb(t)+salossb c *#*%* Go back and read another set of scans ***** GOTO 7 c ***** OQnen next in series of inverted and raw data files ***** 800 DEXT=DEXT+1 CALL OPENFILE(DIFILE,DEXT,EFLAG,dlen) IF(EFLAG.EQ.-1)THEN GOTO 27 ELSE GOTO 7 ENDIF c ***** Write to output files ***** c *** Averaged files *** 27. OPEN(i4,FILE=OAFILE) WRITE(14,30) (TIM(TT),TT=1,T) 30 FORMAT(' Dp(nm) ',120(13,9X)) DO I=1,57 WRITE(14,40) D(1),(DNTA(LTT),TT=1,T) 40 FORMAT(1X,F8.2,4X,120(1PG12.4)) ENDDO CLOSE(14) OPEN(14,FILE=OBFILE) 137 WRITE(14,30) (TIM(TT),TT=1,T) DO J=1,57 WRITE(14,40) D(X), (DNTB(LTT),TT=1,T) ENDDO CLOSE 14) OPEN(14,FILE=ONFILE) WRITE(14,50) 50 FORMAT( Time(min) NA VA SA', & ' NAcorr VAcorr SAcorr', & ' NB VB SB', & NBcorr VBecorr SBcorr') DO [=1,T WRITE(14,60) TIM(I),NTOTA(D, VTOTA(),SATOTA()), & NTOTAc(), VTOTAc(D),SATOTAc(I), & NTOTB(D, VTOTB(D,SATOTB(), & NTOTBc(1), VTOTBc(I),SATOTBc(D 60 FORMAT(1X,13,9X,12(1PG12.4)) ENDDO CLOSE (14) 999 STOP END LR 2 2 ae A oR he he 2 ef 2h 2 fe he of ae oe 2 2 2 fe 2s 2 fe 2 fe 2 2 fe fe 2s feo os eof 2 232 ee ot oR fe fe 2 2g fe oft 2 a FE 2 2 aE oR fe ae oe 2 ak a oe ae SUBROUTINE CHRGMAT(FLAG,N,D,RF,MCHRG) C *** Subroutine to create inversion matrix for removing =—-***** Cc **#** multiply charged peaks from DMA data ial real d(120),F1A(100),F1(100),f1b(100),f2b(100) real f1c(100),f2c(100),f3c(100),f4c(100),RF(120) real z1(100),z2(100),z3(100),z4(100),m(100, 100) REAL mCHRG(100,100),b(10,10),A(10, 10) real dl(100) do i=1,N if(.eq. 1)then dici)=alog(ddi+1)/d@)) elseif(i.eq.N)then di@)=alog(d@)/dci-1)) else dl@)=alog(dG+1)/d@-1))/2 endif enddo C ***** Old Fuchs distribution ***** a(1,1)=-2.774 a(1,2)=1.368 one) 138 a(1,3)=0.4456 a(1,4)=-0.4483 a(1,5)=0.06627 *#e%*%* Wiedensohler approximation of Fuchs distribution ***** we LT Aerosol Sci. (1988) 19, 387} nil b(1,1)=-2.3484 b(1,2)=0.6044 b(1,3)=0.4800 b(1,4)=0.0013 b(1,5)=-0.1553 b(1,6)=0.0320 b(2,1)=-44.4756 b(2,2)=79.3772 b(2,3)=-62.8900 b(2,4)=26.4492 b(2,5)=-5.7480 b(2,6)=0.5049 *e*** Parameters for Gunn Equation {found in Wiedensohler} ***** Cx=0.11 Cy=i0g(0.875) cx1=0.07 do i=1,N sum1b=0 sum2b=0 sumla=0 do j=1,5 sum la=sum1ata(1,j)*(alog10(d(i)))**G- 1) enddo do j=1,6 sum 1 b=sum 1 b+b(1,j)*(alog10(d(i)))**G-1) sum2b=sum2b+b(2,})*(alog10(d(i)))**qG-1) enddo flaG)=10**sumla flb(@)=10**sum1b f2b~)=10**sum2b fic@=V/Cx 1/(2*3.1416*d())**0.5* & exp(-((1-Cx1**2*d(i)*(Cy))**2/(2* Cx 1**2*d()))) f2cQ)=1/Cx/(2*3.1416*d(a))**0.5* & exp(-((2-Cx**2*d(i)*(Cy))**2/(2*Cx**2*d(i)))) f3c(=1/Cx/(2*3.1416*d(i))**0.5* & exp(-((3-Cx**2*d(i)*(Cy))**2/(2*Cx**2*d(i)))) f4c@)=1/Cx/(2*3.1416*d@))**0.5* & exp(-((4-Cx**2*d(i)*(Cy))**2/(2*Cx**2*d(i)))) do i=1,N c=1.+130./d(i)*(1.257+0.4*exp(-1.1*d(i)/130.)) z1@=1.*c/d(i) 22(i)=2.*c/d(i) 73(i)=3.*c/d(i) ZA(i)=4.*c/d(i) 139 enddo c IF(FLAG2.BQ.1)THEN DO I=1,N F1(D=F1A(1) ENDDO ELSE DO I=1,N F1i(D=F1B(D ENDDO ENDIF oOo 00 0 do j=N,1,-1 m(j,j)=f1bG)/f1q) IF(FLAG.GE.2)THEN k=j do i=k,1,-1 if(z2(j).1t.z1())then x=(Z2(j)-z10+1))/(z1@-z1d+1)) m(,jj=x*f2bqG)*REG)/f1 @/RFG)*dlq)/dl(j+mG,j) m(i+1,j)=(1-x)*f2bG)*RFG)/F1 i+ D/RFG+1)* & diq)/diG+1)+md+1,}) k=i goto 7 endif enddo 7 ENDIF IF@FLAG.GE.3)THEN do i=k,1,-1 if(z3q).It.z1@))then x=(z3(j)-z 1 (i+ 1))/(z1G)-z1G+1)) m(i,jJ=x*f3cG)*RFG)/AL@/RFG) *diq(p/di@)+md,)) m(i+1,j)=(1-x)*f3c(7)*RFG)/f1 G+1)/RFG+1)* & diq)/did+1)+m(it+1,)) k=1 goto 8 endif enddo 8 ENDIF IF(FLAG.GE.4) THEN do i=k,1,-1 if(z4qj).lt.z1(i))then x=(z4(j)-z1G+1))/(z1@-zid+1)) m(i,j=x*f4cq)*RFG)/F1@/RFG)*dlq@y/dl@+mG,p) m(i+1,p)=(1-x)*f4c()*RFQ)/f1 G+ 1)/RFG+1)* & diq)/dld+i)+m(+1,j) k=i goto 9 endif enddo 9 ENDIF enddo call gj(M,N,MCHRG) OPEN(UNIT=20,FILE="M') 140 DO I=1,N WRITE(20,79) (MCHRG(,J),J=1,N) 79 FORMAT(100F8.3) ENDDO RETURN END LR A eR hee hee 2 he ae 2 He 2 he 2 i 2 2A fe 2 FA fe He 2 he 2 2 he oe 2 he 2 2 2 2 2 of 2 ke ae of 2 he ae 2 eo of fe oe 2 he eo oe fe 2 of 2 ese ce ok 2k ok oe eo ok Hie 2h ake 2c fe ahs as 2 2k 2s ois as 2s ofc fe fe ofc 2c afc ois ofc ofc afc fe fe ofc 2c ais fe afc as ae ofc fe ake ofc afc ae aise 2fs ae tafe fs nfs fe ofc ois ofc fe ae af ofc fs aie ofc ok aie SUBROUTINE OPENFILE(DIFILE,DEXT,EFLAG,dlen) CHARACTER*8 DIFILE,DRFILE,IFILE,RFILE CHARACTER*1 EXT(8) CHARACTER*80 DUM INTEGER EFLAG,DEXT,dlen,dl REAL TSTART DATA EXT a’, 'b’, 'c’, ‘d’, 'e’, 'P, 'g’, "h’/ c EXT=DEXT+64 dl=dlen IFILE=DIFILE(1:d)//EXT(DEXT) write(*,*) ‘about to open data file...’, ifile c REILE=DRFILE(1:d)/EXT OPEN(12,FILE=IFILE,STATUS='OLD',.ERR=17) c OPEN(13,FILE=RFILE,STATUS='0OLD',ERR=17) WRITE(*,10) IFILE,RFILE 10 FORMAT( Reading from files: ';a8,4x,a8,/) DO I=1,18 READ(12,30) DUM 30 FORMAT(A80) ENDDO GOTO 999 17 EFLAG=-1 999 RETURN END (EE He He 2 EH Hee A fe He he a Ra He 2 eH A C2 A fe 2 A He 2 A He 2 6 2 2 eo 2 2 oe 2 2 2 2 2 A 2 2 A 2 eo 2 3 71 2 a Eee fe fe He 2 DR ie HS 3 2 2 2A 2 Ee aS 2g a fe 2 fe 2 fe 2 IC I IE fC OE 2 2 2 3 2 os 2 2 2s ae 2s ke 2c as ofc akc 2c ok 2s 2 2s fe afc ofc afc ais fe 2% okt 2k of 2k 2k SUBROUTINE GI(A,N,B) Subroutine performs Gauss-Jordan reduction to invert the matrix A. Taken from Numerical Recipes. 141 A=NxN matrix, must be nonsingular B = inverse of A, returned to program REAL A(100,100),AA(100,100),b(100, 1.00) REAL BIG,DUM,PIVINV INTEGER IPIV(100),IROW,ICOL do 1=1,n do j=i,n aa(i,j)=a(i,}) bG,j)=0.0 enddo ba,D=1 enddo DO 100 J=1,N IPIV(J)=0 100 CONTINUE DO 200 I=1,N BIG=0.0 DO 210 J=1,N IF(PIV(J).NE.1)THEN DO 220 K=1,N IF(IPIV(K).EQ.0)THEN IF(ABS(AA(,K)).GE.BIG)THEN BIG=ABS(AA(JI,K)) IROW=J ICOL=K ENDIF ELSEIF(IPIV(K).GT. 1)THEN WRITE(5,*) ' * SINGULAR' GOTO 999 ENDIF 220 CONTINUE ENDIF 210 CONTINUE IPIV(ICOL)=IPIV(ICOL)+1 IF(ROW.NE.ICOL)THEN DO 230 L=1,N DUM=AA(IROW,L) AACROW,L)=AA(ICOL,L) AA(ICOL,L)=DUM 230 CONTINUE do 240 I=1,N dum=b(irow,) bGrow,])=b(icol,]) b(icol, D=dum 240 continue ENDIF IF(AA(ICOL,ICOL).EQ.0)THEN WRITE(5,*) ' SINGULAR' GOTO 999 ENDIF PIVINV=1/AA(ICOL,ICOL) 142 DO 250 L=1,N AACCOL,L)=AACICOL,L)*PIVINV 250 CONTINUE DO 260 L=1,N BdCOL,L)=B(ICOL,L)*PIVINV 260 CONTINUE DO 270 LL=1,N IF(LL.NE.ICOL)THEN DUM=AA(LL,ICOL) DO 280 L=1,N AA(LL,L)=AA(LL,L)-AACCOL,L)*DUM 280 CONTINUE do 290 l=1,N b(1,D=b(11,)-b(icol,)*dum 290 continue ENDIF 270 CONTINUE 200 CONTINUE 999 RETURN END (7 ie he hee he he fe fea 2 ae ae fe he fe fe feof ste ah fe fe he fe oft he 2c oie ake ae fe he fe aft 2s a a ae he fe 22 ae as a fee fe eke fe 2c ofc 2 2 2c 2 fe a 2 ok i 9k ak 2 2 oie ok Additional file used in above code to correct for particle losses in DMA: 32.07 0.6406 loss.tbl 33.64 0.6659 35,29 0.687 1 Dp [nm] F 37.03 0.7025 38.87 0.7165 11.95 0.0491 40.79 0.7323 12.52 0.0665 42.82 0.7483 13.11 0.0886 44.96 0.7653 13.74 0.1150 47.21 0.7828 14.39 0.1440 49.59 0.7983 15.08 0.1752 52.09 0.8127 15.79 0.2085 54.72 0.8219 16.56 0.2428 57.51 0.8265 17.35 0.2782 60.45 0.8318 18.18 0.3129 63.56 0.8390 19.05 0.3450 66.84 0.8475 19.97 0.3731 70.30 ° 0.8585 20.93 0.4034 73.97 0.8711 21.94 0.4375 77.85 0.8842 23.00 0.4717 81.96 0.8980 24.14 0.5035 86.31 0.9058 25.28 0.5325 90.92 0.9100 26.50 0.5556 95.82 0.9137 27.79 0.5741 101.01 0.9163 29.14 0.5956 106.53 0.9179 30.57 0.6171 112.40 0.9189 118.65 125.30 132.39 139.96 148.04 156.68 165.92 175.82 186.44 197.83 199.18 187.69 176.98 167.01 157.69 148.99 140.85 133.23 126.08 119.38 113.09 107.18 101.62 96.39 91.46 86.82 82.44 78.30 74.40 70.71 67.22 63.92 60.80 57.83 55.03 52.38 49.86 47,48 45.21 43.06 41.02 39.08 37.24 35.49 33.82 32.24 30.74 29.30 27.94 26.64 25.41 24.24 0.9193 0.9198 0.9201 0.9206 0.9210 0.9214 0.9217 0.9219 0.9220 0.9221 0.9221 0.9220 0.9219 0.9217 0.9214 0.921] 0.9206 0.9202 0.9198 0.9194 0.9189 0.9181 0.9165 0.9141 0.9103 0.9065 0.8991 0.8858 0.8725 0.8598 0.8486 0.8398 0.8326 0.8268 0.8226 0.8141 0.8000 0.7846 0.7673 0.7501 0.7340 0.7183 0.7039 0.6890 0.6689 0.6434 0.6196 0.5980 0.5765 0.5579 0.5353 0.5070 143 23.12 22.06 21.04 20.08 19.15 18.28 17.44 16.65 15.88 15.16 14.47 13.81 13.18 12.59 12.02 0.4754 0.4415 0.4072 0.3760 0.3484 0.3167 0.2822 0.2468 0.2123 0.1789 0.1474 0.1182 0.0915 0.0687 0.0509 144 APPENDIX B Hydrocarbon Measurements and Particle Number, Volume and Surface Area Concentrations for 1994 Aromatic Experiments Table B.1. Hydrocarbon data for aerosol yield measurements. EXPERIMENT 8/19/94 SIDE A SIDE B time toluene time m-xylene min ppb min ppb 0 163 0 833 57 162 11 624 101 162 42 719 146 159 71 549 176 160 101 430 146 159 161 240 176 157 193 216 206 153 220 194 236 154 251 140 267 151 282 127 297 149 312 lil 327 147 341 112 355 146 371 88 387 145 401 86 417 142 432 80 446 141 459 73 EXPERIMENT 8/21/94 SIDE A SIDE B time m-xylene propene time p-xylene propene min ppb ppb min ppb ppb 0 651 99 0 47\ 156 10 589 118 24 423 119 37 538 95 51 432 73 65 474 83 80 423 97 95 375 74 113 432 87 98 324 44 142 383 78 128 253 55 172 286 92 145 157 198 8 204 319 80 187 158 56 233 257 54 219 171 29 263 228 65 248 130 23 293 167 21 278 108 - 322 141 31 307 109 36 337 102 79 EXPERIMENT 8/23/94 SIDE A SIDE B time toluene propene time p-xylene propene min ppb ppb min ppb ppb 0 676 - 0 442 105 8 676 - 23 423 90 37 641 - 52 459 108 67 655 - 81 430 95 96 668 - 111 434 75 126 648 - 140 416 65 155 614 - 170 427 92 185 627 - 200 374 61 214 657 - 235 390 348 250 639 - 264 363 50 279 638 - 296 349 66 309 602 - 323 331 4] 338 640 - 353 310 55 367 605 - 382 291 16 396 608 - A19 285 6 426 572 - 440 269 32 455 562 - 473 272 46 488 559 - 502 264 52 517 555 - 531 268 20 EXPERIMENT 8/25/94 SIDE A SIDE B time propene ethylbenzene time propene toluene min ppb ppb min ppb ppb 0 112 468 0 139 377 13 138 381 23 89 378 38 lil 444 52 97 362 67 70 426 81 69 370 96 111 442 111 72 353 125 96 44] 140 75 373 154 94 185 82 214 59 243 39 272 63 301 7) 338 33 367 59 396 42 425 66 455 30 484 60 513 82 542 88 EXPERIMENT 8/27/94 SIDE A time ethylbenzene min ppb 0 168 11 172 42 174 70 173 99 157 130 167 161 170 191 {57 220 155 249 147 278 134 308 136 339 136 370 134 401 127 EXPERIMENT 8/29/94 SIDE A time propene min ppb 0 240 14 231 44 220 146 417 413 384 382 381 369 353 349 337 338 313 316 327 309 propene ppb 226 228 231 215 188 171 160 143 151 153 151 716 133 74 135 ethylbenzene ppb 252 252 268 170 199 228 257 286 315 353 382 41] 440 469 499 527 time min 26 56 84 115 145 176 206 235 264 293 324 355 385 time min 0 29 60 85 72 38 52 23 19 25 20 19 22 17 33 propene ppb 214 213 193 143 75 34 65 20 70 51 65 29 61 60 propene ppb 250 235 242 340 363 326 325 299 305 295 295 267 268 259 260 239 1,2,4- trimethylbenzene ppb 215 215 188 146 110 68 47 34 27 28 23 17 17 17 p-ethyltoluene ppb 223 235 246 147 75 200 255 90 230 227 106 206 251 120 212 234 135 191 270 149 206 223 164 183 262 179 184 211 193 177 259 208 i71 204 224 171 255 239 161 193 254 184 261 270 149 180 285 161 251 300 123 149 315 149 251 331 152 143 346 121 231 361 117 115 376 126 231 407 101 95 392 130 223 438 131 85 422 109 229 468 103 86 453 110 218 EXPERIMENT 9/2/94 SIDE A SIDE B time propene p-ethyltoluene time propene toluene min ppb ppb min ppb ppb 0 212 270 0 186 558 6 185 265 27 147 533 41 167 252 56 120 546 70 160 257 85 104 537 100 144 247 115 118 504 129 137 247 144 83 476 160 121 234 176 89 539 192 67 208 208 67 480 223 44 213 237 14 475 251 5 193 265 43 449 279 -12 173 293 -20 452 308 -22 172 322 -7 418 336 21 166 352 -28 420 368 -55 147 384 -39 415 EXPERIMENT 9/4/94 SIDE A SIDE B time propene m-xylene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 190 562 0 201 304 13 132 568 28 183 317 42 74 514 37 127 262 72 48 467 86 715 221 148 101 -24 421 115 53 190 130 -71 379 145 -6 169 159 -66 363 177 -26 151 192 -62 350 207 23 143 222 -59 337 237 19 135 252 -62 327 267 -85 132 282 -123 325 270 EXPERIMENT 9/6/94 SIDE A SIDE B time propene m- time propene ethylbenzene ethyltoluene min ppb ppb min ppb ppb 0 196 258 0 175 382 il 182 219 25 177 373 40 163 232 55 173 381 70 149 203 85 158 352 99 119 163 114 147 365 129 76 131 144 148 357 158 89 109 173 145 352 187 47 90 202 123 332 217 65 77 232 111 338 246 48 75 261 74 323 276 95 72 291 69 320 336 62 61 321 93 309 367 58 60 352 94 300 397 83 59 382 103 293 428 88 55 412 88 288 458 85 57 443 70 253 489 85 55 474 107 272 504 95 264 EXPERIMENT 9/8/94 SIDE A SIDE B time propene p-xylene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 221 1084 0 193 335 29 224 1076 . 13 260 321 59 222 1073 44 273 275 88 231 1061 73 220 254 118 196 1026 103 212 182 148 168 995 133 135 163 149 178 185 970 163 178 122 207 136 922 193 184 106 237 143 868 222 171 110 267 120 819 252 188 93 296 145 805 282 182 87 326 140 765 311 203 87 356 159 760 341 229 83 EXPERIMENT 9/10/94 SIDE A SIDE B time propene p-ethyltoluene time propene m- ethyltoluene min ppb ppb min ppb ppb 0 213 365 0 219 220 13 195 422 28 193 218 43 185 387 59 177 212 74 180 407 89 132 182 104 167 383 119 95 157 133 150 354 148 53 134 163 127 352 178 84 121 192 91 316 207 61 107 222 117 321 237 48 99 252 87 281 267 78 93 282 83 272 297 74 93 312 52 247 327 24 85 342 60 236 357 72 86 EXPERIMENT 9/12/94 SIDE A SIDE B time propene p-xylene time propene ethylbenzene min ppb ppb min ppb ppb 0 140 421 0 138 329 0 119 407 0 118 322 0 120 415 2 122 319 17 143 404 32 141 319 46 lil 400 61 127 324 76 119 395 91 127 326 106 119 384 121 105 324 136 107 386 151 95 309 166 79 374 18] 99 292 196 68 359 211 88 283 226 67 344 241 60 291 150 256 55 335 271 62 275 257 48 334 301 68 292 286 27 309 332 76 274 286 32 307 361 55 279 317 17 302 391 73 276 316 38 296 421 71 279 EXPERIMENT 9/14/94 SIDE A SIDE B time propene m-xylene time propene ethylbenzene min ppb ppb min ppb ppb 0 158 380 0 157 249 13 160 391 28 152 241 43 151 376 58 128 207 73 155 371 88 117 145 104 147 387 119 102 130 134 142 362 149 88 86 163 135 346 179 87 86 194 146 343 209 82 66 224 129 346 238 83 70 253 135 333 268 76 54 283 119 312 298 83 55 313 110 310 327 71 49 312 91 291 357 89 52 343 101 262 387 85 46 342 76 255 417 77 47 EXPERIMENT 9/16/94 SIDE A SIDE B time propene toluene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 215 500 0 210 249 13 216 495 28 234 276 43 197 488 58 195 254 73 207 495 87 203 221 102 172 488 117 176 178 131 188 485 146 177 149 161 170 484 175 156 132 190 165 483 205 138 124 219 165 480 234 126 114 249 160 469 264 139 115 279 137 473 294 144 110 151 309 132 465 324 120 106 309 135 463 354 125 105 339 117 461 385 130 105 EXPERIMENT 9/19/94 SIDE A SIDE B time propene toluene time propene m- ethyltoluene min ppb ppb min ppb ppb 0 26 423 0 45 451 0 -11 427 12 40 418 26 -10 425 Al 52 396 55 -1 426 69 -2 368 84 -5 419 98 -27 328 113 -7 423 127 -17 293 142 -35 419 157 -101 267 173 -29 421 188 -110 228 204 -24 405 219 -140 213 235 -96 408 250 -127 200 265 -54 403 281 -132 201 296 -73 400 312 -140 194 EXPERIMENT 9/21/94 SIDEA SIDE B time propene p-xylene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 266 543 0 269 202 14 299 547 29 292 244 44 283 548 59 253 177 73 262 551 89 255 169 103 247 545 118 218 132 133 226 540 148 195 111 162 202 537 177 191 94 19] 233 532 207 141 87 221 182 529 236 147 73 251 210 521 266 128 70 280 183 517 296 158 66 310 150 510 325 165 64 340 152 509 354 147 63 369 134 504 384 157 63 EXPERIMENT 9/30/94 SIDE A time propene min ppb 0 17 0 5 30 - 59 - 89 - 119 - 149 - 179 - 209 - 239 - 269 - 299 13 329 33 360 34 390 36 412 44 EXPERIMENT 10/6/94 SIDE A time propene min ppb 0 184 30 158 61 158 91 140 122 142 212 98 241 82 271 98 301 72 331 81 361 74 EXPERIMENT 10/10/94 SIDE A time propene min ppb 0 230 30 196 152 SIDE B toluene time ppb min 316 0 32 0 308 30 317 59 309 89 314 119 309 149 295 179 302 209 295 239 301 269 282 300 278 330 282 360 267 390 266 SIDE B m- time ethyltoluene ppb min 193 0 177 30 168 61 173 91 148 182 96 212 91 241 73 271 63 301 59 331 49 359 SIDE B toluene time ppb min 223 0 212 30 propene ppb 160 137 134 115 119 101 110 81 90 82 66 53 69 60 63 propene ppb 168 178 144 163 96 106 92 85 64 74 64 propene ppb 205 223 toluene ppb 297 292 293 303 294 290 274 274 257 256 246 242 236 221 216 1,2,4- trimethylbenzene ppb 437 438 430 430 363 360 34] 331 324 321 319 p-ethyltoluene ppb 279 273 153 59 192 205 60 224 250 89 186 198 90 194 272 119 177 213 120 193 273 150 205 190 150 179 251 180 164 190 180 197 257 210 132 183 210 179 220 240 137 177 240 181 225 270 129 174 270 150 200 300 126 163 300 113 207 329 160 164 330 119 177 359 153 154 359 151 178 389 102 152 389 125 166 419 144 144 419 142 163 449 132 143 449 117 157 479 94 136 479 148 163 EXPERIMENT 10/16/94 SIDE A SIDE B time propene 1,2,4-trimethyl- time propene 1,2,4- benzene trimethylbenzene min ppb ppb min ppb ppb 0 329 501 0 267 504 13 280 514 28 249 414 42 282 503 56 247 386 71 284 447 86 227 417 101 280 392 116 204 359 130 219 316 145 175 319 160 204 279 175 142 251 190 171 276 206 120 227 221 154 245 236 100 228 252 138 212 267 94 201 282 130 203 298 103 189 EXPERIMENT 10/18/94 SIDE A SIDE B time propene p-ethyltoluene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 339 313 0 285 6901 13 310 272 28 301 5776 42 318 301 57 272 6117 72 295 275 87 257 6306 101 294 266 116 259 4370 131 312 265 147 210 3211 154 162 291 244 177 183 2461 192 282 259 207 187 1865 222 251 236 237 182 1190 253 301 252 268 141] 968 283 258 209 298 145 651 313 285 189 328 123 561 343 232 202 358 136 519 EXPERIMENT 10/20/94 SIDEA SIDE B time propene m-xylene time propene m- ethyltoluene min ppb ppb min ppb ppb 0 295 377 0 284 165 0 279 401 0 297 209 0 277 386 0 268 187 14 274 396 29 261 214 44 240 372 59 244 172 74 242 345 89 245 164 104 229 296 119 243 142 134 196 261 149 221 125 164 163 226 180 178 102 195 143 193 210 190 105 225 155 158 240 157 77 255 147 148 270 168 73 EXPERIMENT 10/22/94 SIDE A SIDE B time propene m- time propene p-xylene ethyltoluene min ppb ppb min ppb ppb 0 84 256 0 95 6504 0 78 252 0 71 6243 13 75 248 27 82 6662 42 85 253 57 76 6164 72 72 236 86 68 6439 101 63 196 116 74 6261 131 52 187 147 62 6009 162 45 176 177 68 5634 192 52 167 208 52 5712 223 8 146 238 44 5480 254 20 138 269 60 5682 284 4 125 299 47 5469 314 -14 127 329 46 5319 155 344 -41 100 359 61 4969 374 -7 102 380 49 4999 EXPERIMENT 10/30/94 SIDE A SIDE B time propene p-ethyltoluene time propene 1,2,4- trimethylbenzene min ppb ppb min ppb ppb 0 188 301 0 179 6758 13 166 298 28 171 6343 43 164 305 59 162 5142 73 162 279 88 146 5214 103 147 283 118 122 4176 133 158 300 148 121 3515 162 142 286 177 105 2416 192 139 278 207 99 1986 223 144 266 238 85 1502 253 137 243 268 83 1212 283 133 247 298 78 1159 313 144 245 328 70 1125 EXPERIMENT 11/1/94 SIDE A SIDE B time propene p-ethyltoluene time propene p-xylene min ppb ppb min ppb ppb 0 451 271 0 416 611 14 436 261 29 393 610 44 423 269 59 371 616 74 402 257 89 351 532 104 394 257 119 346 604 134 399 241 149 341 487 164 407 241 179 318 510 194 360 225 209 302 390 224 356 229 238 303 403 253 332 235 268 298 363 283 325 201 297 260 369 312 341 198 327 294 287 342 321 188 357 269 269 372 303 18% 387 244 264 156 EXPERIMENT 11/4/94 SIDE A SIDE B time propene m- time propene p-xylene ethyltoluene min ppb ppb min ppb ppb 0 161 406 0 140 573 13 191 433 28 146 605 42 168 434 37 143 589 72 176 392 87 130 582 102 155 408 117 131 557 132 138 374 147 119 578 162 122 285 177 123 541 192 93 226 208 115 557 223 76 208 238 97 551 253 56 194 269 89 535 284 36 188 299 94 499 314 37 148 328 92 501 343 38 149 358 79 507 EXPERIMENT 11/9/94 SIDE A SIDE B time propene p-ethyltoluene time propene m-xylene min ppb ppb min ppb ppb 0 211 336 0 174 900 12 207 377 0 161 901 42 182 388 27 143 789 71 155 372 57 143 831 101 157 362 86 122 726 131 189 368 116 111 635 161 207 352 146 119 527 192 166 321 176 66 394 222 161 340 207 37 309 252 156 313 237 20 295 282 172 306 267 34 219 312 140 329 297 -13 219 342 130 279 327 13 185 373 101 296 358 10 211 157 Table B.2. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for toluene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (cm-3) VA, VB = volume concentration not corrected for particle losses to walls (um3 cm-3) SA, SB = surface area concentration not corrected for particle losses to walls (1m2 cm-3) NAcorr, NBcorr = particle number concentration corrected for particle losses (cm-3) VAcorr, VBcorr = volume concentration corrected for particle losses ({1m3 cm-3) SAcorr, SBeorr = surface area concentration corrected for particle losses (um? cm-3) 8/19/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1108 0.8261 36.81 1108 0.8261 36.81 5 629.3 0.1193 8.256 641 0.1215 8.392 9 650.6 0.1263 8.659 671.8 0.1303 8.909 14 631.2 0.1191 8.271 664.2 0.1251 8.655 18 620.6 0.1189 8.284 662.8 0.1266 8.774 23 618.8 0.1206 8.382 672.1 0.1303 9.005 27 595.1 0.1118 7.862 657.3 0.123 8.584 32 601.8 0.1119 7,882 674.9 0.125 8.73 36 577.6 0.1175 7.962 659.5 0.1323 8.913 40 591.8 0.1217 8.16 682.4 0.1382 9.218 45 590.5 0.1179 8.026 692.1 0.1365 9.216 49 561.8 0.114 7,821 671.6 0.1343 9.111 54 570.3 0.1098 7.679 690.1 0.1319 9.09 58 566.3 0.1134 7.75 694.2 0.1372 9.264 63 573 0.1092 7.624 711.3 0.1348 9,258 67 553.1 0.1059 7.426 699.4 0.1329 9,154 73 558.1 0.1069 7.567 716.4 0.136 9.436 77 545.8 0.1097 7.548 711.9 0.1403 9.514 82 545.3 0.1089 TST 721.1 0.1413 9.652 86 539.9 0.1086 7.435 723.5 0.1425 9.613 90 538.8 0.1061 7,434 730.1 0.1413 9.703 95 511.8 0.1074 7.313 712.1 0.1444 9.696 “99 503 0.1035 7.091 710.2 0.142 9.564 104 513.6 0.1014 7.112 729.7 0.1416 9.696 108 526.3 0.1145 7.748 749.5 0.1562 10.43 113 532.1 0.1114 7.611 764.6 0.1549 10.41 117 520.1 0.1126 7.665 759.6 0.1577 10.56 122 510 0.1132 7.599 758.2 0.1603 10.62 126 522.6 0.1208 8.015 T7117 0.1696 11.13 131 511.8 0.1171 7.776 775.5 0.1678 11.02 135 521.9 0.1277 8.329 792.5 0.1802 11.68 140 144 148 153 157 162 166 171 175 179 187 19} 196 200 205 209 214 218 222 227 231 236 240 244 249 253 258 262 266 271 275 280 284 289 293 297 302 306 311 315 320 324 328 341 346 350 355 359 509.7 509.2 499.5 505.6 511.4 503.9 477.5 483.4 493.5 488 585.6 720.1 684.7 673.1 696.8 688.5 661.5 672.6 673.8 641.1 611.8 633.9 649.7 646 643.7 640.9 627.4 688.7 691.1 686.2 687.8 690.5 666.7 684.1 688.3 697.1 737.4 785.6 821.5 946.8 1044 1218 1355 1891 2028 2209 2484 2728 0.1307 0.1264 0.1344 0.1506 0.1421 0.1405 0.1317 0.1433 0.1547 0.1511 0.1814 0.2477 0.2354 0.2449 0.2551 0.257 0.2657 0.2953 0.3022 0.3105 0.3153 0.3474 0.3781 0.386 0.4165 0.4508 0.489 0.5912 0.6347 0.6819 0.737 0.8011 0.8564 0.9586 1.034 1.125 1.22 1.288 1.339 1.428 1.49 1.511 1.542 1.492 1.315 1.216 1.228 1.196 8.312 8.192 8.549 9.092 8.934 8.886 8.372 8.911 9.332 9.368 11.28 14.78 14.27 14.56 15.21 15.36 15.46 16.83 17.34 17.34 17.34 18.83 20.26 20.71 21.75 22,96 24,29 28.44 30.1 31.65 33.4 35.47 36.88 40.16 42.07 44,2 46.81 48.51 49.19 51.95 53.59 54.58 55.99 57.94 54.23 53.88 57.43 60.2 158 788.8 794.9 791.6 805.8 818 818.4 797.9 811.1 827.3 827.7 939.1 1082 1057 1053 1086 1086 1068 1086 1095 1071 1049 1080 1103 1106 1113 1118 1114 1184 1196 1202 1214 1229 1216 1248 1264 1287 1348 1415 1476 1626 1756 1962 2132 2798 2984 3206 3538 3829 0.1856 0.1831 0.1929 0.212 0.2056 0.2063 0.1994 0.2135 0.2272 0.2257 0.261 0.331 0.3228 0.3357 0.3504 0.3558 0.3694 0.4031 0.4143 0.4283 0.4377 0.476 0.5123 0.5256 0.5637 0.6048 0.6522 0.764 0.8176 0.8788 0.9462 1.027 1.098 1.222 1.317 1.431 1.559 1.656 1.746 1.87 1.981 2.042 2.115 2.202 2.07 2.001 2.05 2.042 11.79 11.78 12.24 12.94 12.9 12.99 12.58 13.26 13.8 13.96 16.15 19.84 19.56 20.03 20.92 21.26 21.61] 23.19 23.92 24.19 24.43 26.22 27.91 28.63 30.03 31.55 33.3 37.86 39.97 42.11 44.38 47.15 49.17 53.32 56 59 62.81 65.56 67.65 71.66 74.97 77.34 80.21 86.95 84.85 85.65 90.62 94.42 364 368 372 377 381 386 390 395 399 403 408 412 417 421 426 430 435 439 443 448 452 457 8/25/94 Time(min) 1 5 10 23 32 41 50 63 81 90 102 111 120 133 142 151 160 173 182 191 200 214 3102 3466 3825 4188 4531 4944 5196 5090 5276 5526 5651 5778 5878 5988 6021 5975 5919 5898 5873 5798 5757 5598 NB 126.2 143.2 144.3 122.5 121.2 132.5 186.2 179.5 163.8 161.7 167.9 168.6 169.5 168.1 175.8 183.5 165.8 173.2 166 152.7 164.8 169.6 1.264 1.385 1.601 1.93 2.232 2.576 2.909 3.065 3.464 3.856 4.319 4.753 5.16 5.545 5.975 6.278 6.608 6.884 7.185 7.379 7.546 7.666 VB 2.82E-02 3.34E-02 3.43E-02 2.56E-02 2.55E-02 2.44B-02 4.08E-02 3.62E-02 3.32E-02 3.62E-02 3.82E-02 3.06E-02 3.36E-02 3.81E-02 3.53E-02 4.14E-02 3.39B-02 3,70E-02 3.82E-02 3.84E-02 4.53E-02 4.16E-02 67.12 75.82 87.02 102 115.9 131.4 145.7 149.9 165.3 181.1 197.9 214.1 228.8 243.2 257.3 266.9 277.4 285.9 295.7 301 306.6 308.2 SB 1.785 2.095 2.068 1.677 1.663 1.665 2.62 2.413 2.23 2.342 2.419 2.168 2.28 2.446 2.359 2.666 2.267 2.456 2.462 2.403 2.796 2.686 159 4267 4687 5106 5553 5968 6478 6810 6801 7067 7401 7630 7844 8053 8253 8398 8443 8500 8572 8639 8680 8731 8686 NBeorr 126.7 146 150 134.7 137.9 153.8 214.2 216.7 212.9 216.6 229.7 236.3 242.6 249.5 263.2 277.2 265.2 280.6 278.8 270.4 287.4 299.7 2.138 2.281 2.521 2.886 3.223 3.617 3.995 4.215 4.673 5.133 5.694 6.217 6.748 7.242 7.823 8.256 8.759 9.182 9.639 10.03 10,37 10.7 VBeorr 2.83E-02 3.40E-02 3.56E-02 2.82E-02 2.91E-02 2.88E-02 4.66E-02 4,38E-02 4.33E-02 4.78E-02 5.09E-02 4.44E-02 4.85E-02 5.46E-02 5.31E-02 6.06E-02 5.43E-02 5.90E-02 6.15E-02 6.31E-02 7.13E-02 6.98E-02 102.6 112.4 124.8 141.6 157.1 175 191.4 198.4 216.4 235.1 256.1 275.9 295.6 314.2 334.3 348.8 365.9 380 395.6 408.4 420.1 429.5 SBeorr 1.791 2.129 2.142 1.828 1.87 1.923 2.961 2.86 2.828 3.017 3.17 2.986 3.164 3.432 3.419 3.809 3.481 3.772 3.854 3,869 4,342 4.353 223 232 241 249 263 272 280 289 352 414 500 522 9/2/94 Time(min) 1 14 23 32 4] 50 63 72 81 94 103 112 121 130 139 152 161 170 179 192 201 213 222 231 239 248 262 271 279 288 302 311 321 169.3 144.4 152.6 143.1 146.8 152.8 141.2 131.6 129.1 289.5 1920 2048 NB 1701 1910 1770 1697 1617 1620 1535 1505 1561 1501 1473 1442 1414 1383 1370 1319 1323 1290 1273 1567 1534 1528 1482 1481 1427 1453 1407 1354 1384 1329 1321 1301 1279 4.66E-02 4,34E-02 4.64E-02 4.90E-02 4,.36E-02 5.59E-02 4,65E-02 4,36E-02 9.46E-02 0.2012 0.6721 1.025 VB 0.332 0.396 0.3456 0.3223 0.2958 0.2893 0.2701 0.2606 0.288 0.2762 0.2778 0.2557 0.2649 0.2586 0.2643 0.259 0.2581 0.255 0.267 0.3398 0.347 0.3528 0.3556 0.3822 0.3892 0.4235 0.4652 0.4732 0.5314 0.5765 0.6395 0.6963 0.7722 2.881 2.607 2.812 2.843 2.724 3.224 2.845 2.714 4.801 8.273 40.1 55.25 SB 23.28 26.86 23.88 22.42 20.88 20.59 19.63 19 20.51 19,74 19.7] 18.76 19.04 18.65 18.78 18.45 18.55 18.23 18.67 23.67 23.99 24.39 24.35 25.7 25.79 27,71 29.47 29.8 32.58 34.11 36.84 39.11 41.9 160 304.3 283.9 296.5 290.7 300.6 310.8 302.7 296.6 317.4 1104 3201 348] NBecorr 1707 2004 1922 1908 1883 1939 1928 1947 2053 2063 2083 2099 2115 2128 2158 2166 2209 2213 2233 2590 2599 2648 2642 2679 2659 2720 2728 2707 2766 2743 2784 2795 2808 7,.63E-02 7.ATE-02 7.93E-02 8.35E-02 8.05E-02 9.45E-02 8.65E-02 8.51E-02 0.1515 0.3122 0.9304 1.348 VBeorr 0.3331 0.414 0.374 0.3604 0.343 0.3453 0.3374 0.3355 0.3708 0.3705 0.3798 0.3652 0.3819 0.3828 0.3959 0.4012 0.4076 0.4118 0.4313 0.5175 0.5345 0.5533 0.5661 0.603 0.6196 0.6656 0.7268 0.7477 0.8188 0.8797 0.9698 1.046 1.147 4.635 4.444 4.735 4.843 4.853 5.445 5.14 5.09 7.939 15.31 54.13 72.72 SBeorr 23.35 27.99 25.71 24.89 23.96 24.26 24.09 24 26.06 26.08 26.58 26.16 26.96 27.07 27.72 28.1 28.71 28.88 29.81 35.7 36.66 37.9 38.51 40.52 41.21 43.83 46.75 47.83 51.35 53.75 57.95 61.23 65.28 161 334 1205 0.8062 42.54 2778 1.216 67.64 343 1195 0.8758 45.02 2798 1.312 71.39 352 1155 0.9288 46,52 2789 1.394 74,25 9/30/94 Time(min) NB VB SB NBcorr VBeorr SBeorr 0 7949 1.337 97 7949 1.337 97 3 7347 1.19 87.11 7436 1.202 87.94 12 6944 1.039 78 7287 1.082 81.11 21 6606 0.9438 72,29 7191 1.015 77.54 30 6502 0.9147 70.7 7323 1.013 77.98 39 6183 0.8741 67.95 7231 0.9973 77.16 54 5973 0.8291 64.69 7384 0.9926 77.02 62 5873 0.8306 64.73 7469 1.015 78.68 71 5704 0.7932 62.43 7502 0.9997 78.13 80 5580 0.7952 62.06 7575 1.024 79.5 89 5379 0.7611 59.79 7564 1.011 78.91 103 5197 0.7462 58.19 7666 1.03 79.89 112 5053 0.749 57.6 7696 1.054 80.92 121 4922 0.7369 56.7 7734 1.063 81.6 129 4837 0.72 55.71 77196 1.064 81.98 143 4611 0.6899 53,53 7813 1.064 82.11 152 4550 0.6945 53.5 7903 1.088 83.56 161 4370 0.6908 52.67 7865 1.103 84.17 171 5548 0.8535 65.81 9244 1.292 99.29 180 5460 0.8614 66.06 9329 1.323 101.3 189 5276 0.847 64.82 9312 1.332 101.8 203 5069 0.8453 64.09 9350 1.366 103.8 211 4964 0.8403 63.56 9380 1.382 104.8 220 4754 0.8383 63.06 9311 1.403 105.9 229 4644 0.8626 63,7 9338 1.451 108.3 243 4503 0.8755 64.71 9393 1.5 111.9 252 4424 0.9202 66.42 9436 1.57 115.3 260 4336 0.9515 67.82 9450 1.624 118.3 269 4244 0.9922 69.77 9467 1.691 122 284 4172 1.077 74.34 9570 1.823 129.6 293 4042 1.121 76.09 9539 1.897 133.3 302 3971 1.205 79.72 9563 2.012 138.9 310 3885 1.265 82.37 9559 2.102 143.3 319 3787 1.405 88.11 9550 2.279 151.2 333 3624 1.536 92.92 9519 2.471 159.6 342 3517 1.641 96.89 9494 2.62 166 350 3406 1.783 101.9 9455 2.805 173.3 359 3830 2,226 123.1 9970 3.309 197.7 373 3539 2.349 125.3 9819 3.536 205.2 162 Table B.3. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for ethylbenzene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (em73) VA, VB = volume concentration not corrected for particle losses to walls (um3 em-3) SA, SB = surface area concentration not corrected for particle losses to walls (uum2 cm-3) NAcorr, NBcorr = particle number concentration corrected for particle losses (em73) VAcorr, VBcorr = volume concentration corrected for particle losses (um3 em~3) SAcorr, SBcorr = surface area concentration corrected for particle losses (m2 cm~3) 8/25/94 Time(min) NA VA SA NAcorr VAcorr SAcorr 1 154.1 3.39E-02 2.158 154.7 3.40E-02 2.165 10 163 3.41E-02 2.232 169.3 3.53E-02 2.307 23 331.2 7.93E-02 4,897 348.2 8.38E-02 5.14 32 163.4 5.74E-02 2.879 186.1 6.37E-02 3.209 41 159.8 3.61E-02 2.293 188.1 4,42E-02 2.713 50 155 3.67E-02 2.233 188.6 4,62E-02 2.726 63 147.2 4,71E-02 2.465 188.8 5.97E-02 3.1 72 142.2 3.78E-02 2.205 192.4 5.16E-02 2.911 81 149.2 2.99E-02 1.984 204.4 4.48E-02 2.754 90 151.6 4,37E-02 2.412 212 6.06E-02 3.272 102 138.9 2.88E-02 1.888 237.9 4.68E-02 2.834 111 164.1 2.64E-02 1.878 268.4 4.56E-02 2,888 120 137.1 5.52E-02 2.616 246.1 7.66E-02 3.72 133 139.9 2.83E-02 1,863 258 5.16E-02 3.068 142 211.4 0.2392 9.026 336.3 0.2696 10.51 151 131.2 3.19E-02 1.928 260.3 6.33E-02 3.463 160 122.3 2.94E-02 1.798 271.9 6.19E-02 3.403 173 269.3 2.64E-02 1.925 430.1 6.02E-02 3.617 182 123.3 4.83B-02 2.335 288.3 8.44E-02 4.12 191 116.3 2.77E-02 1.663 291.3 8.08E-02 3.992 200 149.3 2.89E-02 1.731 329.5 8.32E-02 4.122 214 110.2 2.27E-02 1.52 295.5 7,.82E-02 3.984 223 107.8 2.73E-02 1.639 296.5 8.38E-02 4.153 232 112 2.12E-02 1.516 304.1 7.87E-02 4.089 24] 102.8 3.43E-02 1.857 298.1 9.31E-02 4,49 249 88.13 1.87E-02 1.298 289.2 7,.82E-02 3.978 263 103.6 3.09E-02 1.812 313.9 9,.27E-02 4.603 272 140.1 0.1126 5.165 354 0.1771 8.079 280 88.02 2.93E-02 1.629 304.2 9,47E-02 4,584 294 80.81 2.70E-02 1.487 313.3 9,74E-02 4,634 303 79.72 2.20E-02 1,328 314.4 9.33E-02 4.518 311 7214 2.08E-02 1.232 308.7 9,.29E-02 4.463 321 330 343 352 361 370 383 392 401 410 423 432 442 451 460 473 482 491 504 513 522 526 531 535 8/27/94 Time(min) 0 12 21 30 39 53 61 70 83 92 110 119 128 137 146 155 164 174 183 192 76.91 73.13 72.53 76.75 59.92 185.3 250.8 58.83 47.07 47.45 49.9] 46.37 192.3 50.72 45.26 42.06 48.15 42.18 43.78 107.6 47.14 45.9] 107.1 41.39 NA 2115 1850 1615 1608 1605 1492 1492 1655 1452 342.5 413.8 2.92E+04 1281 1209 1183 1209 1210 393.9 1028 1019 2.44E-02 2.50E-02 2.28E-02 6.93E-02 2.49E-02 8.75E-02 3.70E-02 3.16E-02 3.17E-02 3.36E-02 4,.17E-02 3.75E-02 7.23E-02 4.70E-02 4.58E-02 4.57E-02 6.15E-02 6.06E-02 5.40E-02 0.2199 5.73E-02 5.53E-02 5.55E-02 4.45E-02 VA 0.3858 0.3275 0.2878 0.2631 0.3935 0.2771 0.2826 0.4017 0.2485 4.76E-02 8.89E-02 13.81 0.2323 0.2143 0.1989 0.2172 0.2173 0.2232 0.2067 0.2085 1.443 1.475 1.396 2.93 1.435 3.566 2.557 1.677 1.579 1.635 1.914 1.783 4.385 2.119 1.981 1.881 2.387 2,278 2,063 8.039 2.201 2.125 2.162 1.7 SA 27.05 22.81 20.46 19.52 23.89 19.02 19.19 23.58 17.94 2.65 6.204 671.3 16.66 15.72 14.98 15.94 15.79 10.79 14.68 14.74 163 331.9 330 331.9 338.1 322.6 456.2 538.8 348.2 338.5 340.1 344.6 343.1 492 352.1 353.3 353.6 361.8 357.9 362.3 429.4 370.9 370.4 437.5 372.5 NAcorr 2115 1934 1753 1805 1854 1813 1851 2074 1943 870.2 999.3 3.03E+04 2910 2879 2891 2953 2993 2202 2865 2886 9.78E-02 9.93E-02 9.80E-02 0.1464 0.1027 0.1689 0.1198 0.1156 0.1168 0.1199 0.1301 0.1275 0.1648 0.1412 0.1421 0.146 0.1642 0.1654 0.1628 0.3344 0.1748 0.1742 0.176 0.1661 VAcorr 0.3858 0.3428 0.312 0.2961 0.4368 0.332 0.3444 0.4758 0.3343 0.1384 0.1994 14,19 0.7132 0.7015 0.692 0.7167 0.7232 0.7382 0.7276 0.7353 4,748 4,823 4.799 6.41 4.954 7.221 6.299 5.469 5.427 5.536 5.909 5.848 8.562 6.373 6.324 6.392 6.988 6.958 6.89 13.08 7.348 7.318 742 6.996 SAcorr 27.05 23.77 22.02 21.68 26.69 22.57 23.17 28.24 23.38 8.386 12.78 689.7 40.62 40.11 39.8 41.2 41.49 36.89 41.19 41.65 164 200 954.9 0.2031 14.37 2846 0.735 41.61 209 909.4 0.2004 14.04 2825 0.7379 41.65 222 896.4 0.2229 15.02 2848 0.7753 43.37 231 833.9 0.2113 14.23 2807 0.7697 42.96 240 806.5 0.1985 13.82 2806 0.7625 42,92 253 750 0.2209 14.49 2777 0.7931 44.11 262 700.3 0.2215 14.32 2744 0.7997 44,3 271 677.8 0.2375 14.9 2738 0.8223 45.27 280 624.2 0.2717 15.89 2699 0.8639 46.66 293 635 0.2779 16.32 2732 0.881 47.68 302 304.2 0.1508 8.595 2412 0.7603 40.3 312 231.5 0.1449 7.793 2350 0.7594 39.77 321 591.1 0.3849 20.43 2724 1.01 52.95 330 582.2 0.4192 21.56 2730 1.057 54.67 343 265.7 0.2423 11.4 2431 0.8962 45.27 352 27.6 5.73E-02 2.095 2196 0.7134 36.07 361 5.158 1.70E-04 8.26E-03 2175 0.6579 34.06 374 494.1 0.5503 24.89 2681 1.23 59.91 383 464,3 0.5636 24,84 2667 1.265 60.75 387 657.4 0.7816 33.3 2870 1.496 69.75 392 456 0.6304 26.65 2678 1.359 63.66 396 447.8 0.6394 26.74 2676 1,379 64.22 401 500.8 0.6629 27.84 2739 1.418 65.91 9/6/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1704 0.2696 20.37 1704 0.2696 20.37 13 1621 0.2485 19.12 1700 0.2588 19.9 22 1589 0.24 18.69 1721 0.257 19.98 30 1589 0.2575 19.35 1767 0.281 21.11 39 1524 0.2477 18.64 1752 0.2783 20.92 53 1813 0.2911 22.04 2135 0.3343 25.26 62 1793 0.287 21.83 2174 0.3382 25.65 Ti 1771 0.2848 21.59 2209 0.3442 26.01 79 1752 0.2726 20.98 2240 0.3388 25.91 91 1698 0.2783 21.13 2258 0.3549 26.83 100 1698 0.2797 21.17 2312 0.3638 27.43 113 1619 0.2663 20.16 2307 0.3613 27.22 122 1562 0.27 20.13 2299 0.3726 27.74 131 1578 0.2801 20.74 2363 0.39 28.88 140 1500 0.2665 19.86 2330 0.3836 28.52 153 1460 0.2659 19.68 2352 0.3933 29.09 162 1438 0.2636 19.5 2373 0.3982 29.43 171 1527 0.3015 21.79 2506 0.4441 32.28 184 1642 0.3297 23.85 2689 0.4857 35.26 193 1622 0.3466 24,65 2712 0.5117 36.68 204 1563 0.3634 25.33 2705 0.5407 38.17 165 213 1588 0.3911 26.93 2771 0.5789 40.45 222 1624 0.4415 29.43 2847 0.6417 43.69 231 1610 0.4666 30.85 2872 0.6795 45.9 244 1595 0.5682 35,52 2913 0.8042 51.88 253 1555 0.6445 38.64 2910 0.899 56.01 262 1540 0.7598 43.38 2932 1.036 61.89 271 1483 0.874 47.61 2912 1.176 67.41 279 1465 1.018 53.03 2927 1.347 74.13 293 1405 1.31 62.62 2928 1.7 86.54 302 1421 1.565 71.16 2989 2.008 97.35 312 1378 1.88 79,49 3000 2.399 108.8 321 1399 2.182 86,92 3081 2.789 119.7 330 1444 2.43 92.33 3195 3.149 129,3 339 1623 2.725 99,77 3458 3.582 141.6 352 1961 2.844 101.2 3949 3.938 151.3 361 2236 2.823 100.8 4343 4.101 157.1 370 2598 2.632 97.24 4835 4.087 159.6 379 2996 2.254 90.8 5368 3.856 158.2 392 3636 1.836 88.48 6213 3.589 161.7 401 4014 1.875 96.45 6737 3.703 173 410 4471 2.145 112.5 7346 4.044 192.5 419 4780 2.601 132.4 7815 4,585 216.4 428 5013 3.126 153.7 8211 5.216 242.5 440 5222 3.944 184.7 8653 6.225 281.9 454 4700 4,365 193.9 8389 6.92 302.5 463 4224 4,403 189.8 8057 7.145 305.8 471 4163 4.659 197.4 8122 7.581 320.4 485 3993 5.016 206.5 8173 8.285 342.8 494 3872 5.036 206.2 8191 8.543 351.4 498 3798 5.122 207.4 8179 8.739 356.7 503 3728 5.127 207.1 8185 8.882 361.6 507 3628 5.044 203.1 8144 8.908 361.6 9/12/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1126 0.1423 11.68 1126 0.1423 11.68 5 1095 0.1415 11.49 1116 0.1438 11.67 9 1100 0.1392 11.38 1137 0.1432 11.71 14 1252 0.155 12.8 1314 0.1614 13.32 18 1249 0.1506 12.61 1330 0.1589 13.29 23 1211 0.1425 11.99 1316 0.1529 12.85 29 1179 0.1351 11.61 1311 0.148 12.69 34 1153 0.1383 11.63 1307 0.1533 12.89 38 1157 0.1281 11.19 1329 0.1446 12.59 43 1181 0.136 11.65 1376 0.1546 13.23 47 1105 0.1335 11.16 1317 0.1537 12.88 52 1148 0.134 11.43 1382 0.1562 13.33 56 60 69 83 92 100 109 123 132 144 152 161 170 179 192 201 210 223 232 241 250 261 274 283 292 301 310 323 332 341 350 363 373 382 391 400 405 409 413 418 422 9/14/94 Time(min) 0 31 62 90 1116 - 1094 1088 1058 1032 997.6 978 971.1 910.3 909.3 856.2 842.6 851 808.5 317.2 762 736.1 718 716.2 697.9 782.2 730.4 678.6 675.6 680.7 631.2 633.3 578 558.3 558.8 550.9 541.8 509.1 519.6 487.1 469.1 471.3 473.3 436.1 439.2 434.9 NA 3994 3790 3551 3474 0.1316 0.13 0.1308 0.1268 0.1291 0.1317 0.1217 0.123 0.1182 0.1235 0.1191 0.1146 0.122 0.1164 0.1218 0.1191 0.122 0.1209 0.1271 0.1258 0.1493 0.1556 0.1571 0.1686 0.1808 0.1761 0.1991 0.1962 0.2074 0.2144 0.2214 0.2387 0.2409 0.2522 0.2536 0.2535 0.2598 0.2656 0.2633 0.248 0.2526 VA 0.9444 0.4252 0.3952 0.4326 11.21 10.99 11.02 10.81 10.76 10,73 10.32 10.27 9.837 10.1 9.711 9.511 9.939 9.48 9.825 9.48 9.602 9.524 9,943 9.775 11.44 11.47 11.4 11.98 12.7 12.18 13.21 12.81 13.17 13.61 13.88 14.52 14.32 14.87 14.66 14.46 14.79 14.99 14.52 14.04 14.18 SA 53.43 36.06 34.05 35.93 166 1366 1361 1391 1417 1426 1421 1434 1476 1445 1482 1453 1465 1499 1481 1523 1490 1486 1497 1514 1514 1618 1589 1562 1576 1596 1562 1579 1543 1537 1550 1554 1563 1544 1567 1546 1539 1548 1555 1522 1531 1531 NAcorr 3994 4246 4481 4799 0.1555 0.1555 0.16 0.1612 0.1671 0.1728 0.1662 0.1726 0.1711 0.1806 0.179 0.1777 0.1882 0.1855 0.1953 0.1958 0.2019 0.2056 0.215 0.2169 0.244 0.2549 0.2621 0.2778 0.2944 0.2941 0.3221 0.3264 0.3429 0.3553 0.3679 0.394 0.4031 0.4212 0.4289 0.4358 0.4458 0.4549 0.4558 0.4441 0.4517 VAcorr 0.9444 0.4979 0.508 0.5778 13.24 13.16 13.5 13.75 14 14,23 14.1 14.49 14.32 14.94 14.79 14.84 15.52 15.31 16.01 15.91 16.28 16.56 17.23 17.3 19.24 19.6 19.94 20.8 21.83 21.59 22.94 23 23.68 24.44 25.04 26.2 26.38 27.31 27.45 27.64 28.17 28.55 28.24 27.96 28.26 SAcorr 53.43 40.44 41.98 46.71 121 152 179 212 243 269 300 330 361 392 396 400 405 409 417 3075 4074 4057 3780 3832 3875 3453 2639 2277 1948 1866 1763 1726 1643 2146 0.3854 0.5812 0.6168 0.7283 1.002 1.422 2.181 2.574 3.236 3.875 3.888 3.779 3.835 3.796 4.07 32.07 46.72 49.15 54.52 69.36 89.83 115.7 122.5 137 147.4 145.6 140.3 140.2 137.5 145.1 167 4843 6289 6668 6772 7199 7508 7377 6831 6739 6719 6674 6608 6617 6570 7219 0.5671 0.8136 0.9023 1.079 1.436 1.95 2.882 3.52 4.548 5.738 5.835 5.81 5.976 6.026 6.5 46.08 64.81 71.31 81.53 101.9 128.2 163.2 181.7 211.7 243.3 244.6 242.3 246.1 246.5 261.2 168 Table B.4. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for m-xylene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (cm-3) VA, VB = volume concentration not corrected for particle losses to walls (um3 em-3) SA, SB = surface area concentration not corrected for particle losses to walls (m2 cm-3) NAcorr, NBcorr = particle number concentration corrected for particle losses (em-3) VAcorr, VBcorr = volume concentration corrected for particle losses (um> cm-3) SAcorr, SBcorr = surface area concentration corrected for particle losses ( um? cm-3) 8/19/94 Time(min) NA VA SA NAcorr VAcorr SAcorr 0 728.7 0.1561 9.805 728.7 0.1561 9.805 5 694.9 0.1316 8.944 708.3 0.134 9.094 9 733.4 0.1289 9.09 758.1 0.1332 9.36 23 671.6 0.1417 8.945 732.3 0.1535 9.649 32 694.6 0.1405 9.152 780.1 0.1587 10.19 40 644.8 0.1243 8.621 749.7 0.1457 9.871 49 654.6 0.1382 9.444 779.4 0.1637 10.95 63 711 0.2211 14.11 864.2 0.2547 16.12 73 780.2 0.5247 27.28 954.6 0.5733 30.02 82 1044 1.086 45,59 1261 1.171 49.84 90 7939 2.206 105.6 8442 2.38 113.5 99 2.79E+04 6.439 426.6 2.93E+04 6.788 444.4 113 4.07E+04 25.9 1319 4.39E+04 27.14 1382 122 4,14E+04 41.04 1849 4.58E+04 43.71 1972 131 4.06E+04 55.11 2278 4.64E+04 60.06 2490 140 3.95E+04 66.24 2583 4.68E+04 74.3 2910 153 3.74E+04 76.76 2836 4.71E+04 90.47 3364 162 3,54E+04 78.96 2856 4.69E+04 97.06 3536 171 3.40E+04 79.39 2836 4.71E+04 102.1 3672 175 3.29E+04 78.67 2792 4.68E+04 103.4 3698 179 3.19E+04 77,45 2741 4.66E+04 104.2 3715 187 2.99E+04 75.05 2633 4.60E+04 105.8 3742 191 2.94E+04 74.26 2601 4.62E+04 107 3776 196 2.86E+04 72.45 2536 4.63E+04 107.6 3793 200 2.78E+04 71.18 2483 4.61E+04 108.2 3804 205 2.71E+04 69.97 2437 4,62E+04 109.3 3837 209 2.66E+04 69 2401 4,64E+04 110.2 3863 214 2.60E+04 67.57 2350 4.65E+04 111.1 3888 218 2.51E+04 65.68 2279 4.62E+04 111 3877 222 2.44E+04 64.24 2228 4.62E+04 111.3 3884 227 2.37E+04 62.84 2176 4.62E+04 112 3904 23] 236 240 244 249 253 258 262 266 271 275 280 284 289 293 297 302 306 311 315 320 324 328 341 346 350 355 359 364 368 372 377 381 386 390 395 399 403 408 412 417 421 426 430 435 439 443 448 2.34E+04 2.29E+04 2.22E+04 2.18E+04 2.13E+04 2.06E+04 2.03E+04 2.09E+04 1.83E+04 1.79E+04 1.72E+04 1.65E+04 1.62E+04 1.56E+04 1.51E+04 1.46E+04 1.41E+04 1.36E+04 1.32E+04 1.27E+04 1.21E+04 1.18E+04 1.15E+04 1.07E+04 1.69E+04 1.49E+04 1.43E+04 1.38E+04 1.32E+04 1.27E+04 1.24E+04 1.21E+04 1.16E+04 1.13E+04 1.10E+04 1.06E+04 1.02E+04 1,00E+04 9623 9266 9117 8831 8416 8085 7918 7646 7299 7102 62.2 60.78 59.21 58.31 57.13 55.25 54.51 56.31 49.22 48.14 46.45 44.45 43.56 42.2 40.69 39.64 38.34 36.87 35.75 34.6 33.11 32.1 31.35 28.65 46.33 41.1 39.45 38.03 36.54 35 33.97 33.25 32.18 31.22 30.05 29.05 28.08 27.7 26.45 25.38 25.01 24.2 23.34 22,32 21.85 21.04 20,06 19,65 2152 2103 2048 2015 1974 1909 1882 1942 1698 1663 1601 1536 1504 1456 1405 1367 1323 1273 1234 1194 1143 1109 1081 995.4 1598 1416 1360 1311 1259 1208 1173 1148 1109 1076 1039 1003 969.8 955.5 914.2 878.1 865.1 836.9 805 770.7 754.7 727.7 694.3 678.5 169 4.64E+04 4,66E+04 4.65E+04 4.67E+04 4.69E+04 4.67E+04 4.69E+04 4.80E+04 4,59E+04 4.61E+04 4. 58E+04 4.57E+04 4. 57E+04 4, 57E+04 4,55E+04 4.54E+04 4,.54E+04 4.51E+04 4.52E+04 4,50E+04 4.48E+04 4,48E+04 4. ATE+04 4.49E+04 5.16E+04 5.00E+04 4.98E+04 4.97E+04 4,95E+04 4,.93E+04 4.93E+04 4.94E+04 4.92E+04 4.92F+04 4.92E+04 4.91 E+04 4.90E+04 4.91EB+04 4.90E+04 4.88E+04 4.90E+04 4.89E+04 4.88E+04 4.86E+04 4.87E+04 4.86E+04 4.85E+04 4,.85E+04 113 113.7 113.7 114.4 115.2 114.8 115.9 119.3 113.5 114.1 113.7 113.2 113.5 113.6 113.2 113.2 113.2 112.7 112.8 112.6 112.3 112.1 112.2 112 131.3 127.2 126.8 126.4 126.2 125.6 125.5 125.9 125.7 125.8 125.4 125.4 125.2 125.5 125.2 124.8 125.2 125.1 125 124.6 124.8 124.6 124.1 124.4 3936 3956 3955 3975 3999 3985 4020 413] 3932 3952 3932 3918 3926 3926 3912 3910 3910 3893 3895 3886 3872 3867 3868 3866 4522 4377 4365 4351 4340 4321 4316 4329 4319 4321 4311 4308 4300 4311 4299 4286 4301 4294 4289 4274 4283 4275 4259 4265 452 457 8/21/94 Time(min) 0 13 21 30 39 53 62 70 719 91 104 113 122 131 140 153 162 171 175 179 184 188 193 198 203 207 212 216 220 225 229 234 238 243 247 251 256 260 265 269 274 278 6884 6720 NA 1753 1888 1851 1894 1871 1951 1848 2029 1996 2001 7563 2.84E+04 4.89E+04 4.18E+04 4.17E+04 3.92E+04 3.63E+04 3.40E+04 3.32E+04 3.15E+04 3.07E+04 2.95E+04 2.86E+04 2.72E+04 2.64E+04 2.58E+04 2.49E+04 2.40E+04 2.32E+04 2,.25E+04 2.17E+04 2.10E+04 2.05E+04 1.99E+04 1,92E+04 1.86E+04 L.81E+04 1.75E+04 1.70E+04 1.62E+04 1.61E+04 1.59E+04 18.93 18.39 VA 0.266 0.2789 0.2849 0.3407 0.3467 0.3146 0.4388 0.7326 1.446 3.662 4.455 6.32 24,22 38.66 58.63 76.79 80.6 81.41 81.17 79.31 78.16 75.85 74.69 72.37 70.77 69.84 67.18 65.04 63.29 61.9 59.58 57.93 56.38 55.06 52.92 51.28 49.88 48.28 46.46 44.74 44.64 44.09 654.7 637.4 SA 20.47 21.49 21.68 23.49 23.64 23.35 30.05 45,45 74,39 142.5 169 409.9 1294 1745 2378 2868 2917 2891 2864 2782 2734 2645 2594 2504 2443 2406 2316 2238 2175 2124 2046 1987 1934 1887 1815 1758 1710 1656 1595 1533 1529 1510 170 4.85E+04 4.85E+04 NAcorr 1753 1979 2000 2108 2154 2336 2284 2509 2530 2631 8654 3.05E+04 5,.25E+04 4.67E+04 4.81E+04 4.80E+04 4.69E+04 4.63E+04 4.63E+04 4,54E+04 4.55E+04 4.50E+04 4.49E+04 4.44E+04 4.446+04 4.45E+04 4.43E+04 4.40E+04 4,38E+04 4,39E+04 4.36E+04 4,36E+04 4,36E+04 4.36E+04 4,34E+04 4,33E+04 4,33E+04 4,32E+04 4.32E+04 4,.28E+04 4,33E+04 4.35E+04 124.2 124.2 VAcorr 0.266 0.29 0.3242 0.3967 0.4393 0.43 0.5692 0.8795 1.653 4.036 5.252 7.316 25.84 41.59 64.06 87.66 95.95 101.5 103.4 103.6 105.1 104.8 106.1 106.3 107.1 108.1 107.7 107.3 107.3 108.1 107.4 107.7 107.8 108.3 107.7 107.4 107.8 107.5 107.3 106.8 108.2 108.9 4259 4262 SAcorr 20.47 22.33 23.69 26.4 28.02 29.01 36.57 52.91 84.36 159 200.2 451.8 1368 1875 2603 3288 3492 3627 3672 3662 3701 3680 3714 3706 3725 3752 3739 3720 3715 3735 3711 3719 3718 3734 3711 3700 3710 3700 3692 3672 3719 3741 283 287 291 296 300 305 311 316 320 325 329 333 338 342 347 351 9/4/94 Time(min) 0 9 22 31 40 49 63 71 80 95 104 112 121 130 139 153 161 170 184 i88 192 197 201 207 211 216 220 225 1.55E+04 1.48E+04 1.43E+04 1.38E+04 1.35E+04 1.30E+04 1.27E+04 1.21E+04 1.18E+04 1.14E+04 1.10E+04 1,06E+04 1.02E+04 9773 9514 9192 NA 2119 2233 1854 1763 1644 1693 1689 1764 2579 4.7TE+04 7,.38E+04 8.07E+04 8.08E+04 7,.89E+04 7.63E+04 7.09E+04 6.84E+04 6.59B+04 6.77E+04 6.33E+04 5.96E+04 5.80E+04 5.66E+04 5.41E+04 5.25E+04 5.18E+04 5.01/E+04 4.83E+04 42.58 40.95 39.56 37.95 37.27 35.94 34.6 33.35 32.39 31.14 30.35 29.04 27.84 26.57 26.26 25.13 VA 0.549 0,6438 0.5122 0.4416 0.4341 0.5566 0.8062 1.57 3.09 8.959 28.09 55.86 82.28 106.2 125.9 137 142.6 144.2 157.1 149 141.6 139.8 137.9 133.8 131 130 126.6 122.8 1461 1402 1354 1301 1277 1230 1186 1143 1110 1068 1040 996.3 955.5 913.2 899.4 861.8 SA 34.63 39.79 31.78 28.62 27.49 32.77 45.44 74.53 121.1 606.8 1649 2790 3701 4423 4958 5168 5270 5258 5634 5324 5044 4962 4882 4717 4607 4564 4435 4297 171 4.36E+04 4,32E+04 4.31E+04 4,30E+04 4.31E+04 4,30E+04 4.32E+04 4.30E+04 4.29E+04 4,29E+04 4,.28E+04 4.2TE+04 4.26E+04 4,24E+04 4,.25E+04 4, 24E+04 NAcorr 2119 2296 2006 1974 1905 2002 2065 2186 3109 5.08E+04 7.92E+04 8.80E+04 9.06E+04 9,13E+04 9.17E+04 9.11E+04 9.13E+04 9.19E+04 9.90E+04 9.61E+04 9.37E+04 9.38E+04 9.36E+04 9.31E+04 9.2TE+04 9.36E+04 9.30E+04 9.26E+04 108.9 108.4 108.1 107.8 108.1 108 108.1 108 108 107.8 107.9 107.4 107.1 106.6 107.2 106.7 VAcorr 0.549 0.6612 0.5553 0.5148 0.5213 0.6612 0.9466 1.751 3.386 9.727 29.52 58.68 87.92 116.1 141.4 163.1 175.4 184.8 211.6 207.3 203.4 206.1 207.9 209 209.6 212.9 212.8 213.1 3740 3719 3707 3698 3708 3702 3706 3702 3699 3692 3692 3675 3666 3648 3665 3650 SAcorr 34.63 40.8 34.24 32.41 32.08 38.3 52.78 83.69 134.8 646.1 1726 2935 3966 4855 5601 6193 6530 6792 7646 7467 7311 7382 7423 7436 7443 7544 7528 7528 229 233 238 242 247 251 256 260 264 269 273 278 282 10/20/94 Time(min) 0 9 25 33 42 51 60 69 82 91 100 113 122 13] 141 150 163 168 172 176 181 185 190 194 199 203 207 212 216 221 4.66E+04 4.50E+04 4.34E+04 4,21E+04 4,01E+04 3.86E+04 3.71E+04 3.60E+04 3.48E+04 3.33E+04 3.22E+04 3.14E+04 3.01E+04 NA 7609 7054 7369 7500 7276 7171 6908 6722 6349 6009 5678 5578 5448 5374 5187 4977 4326 4058 3789 3514 3262 3032 2835 2623 2486 2390 2258 2176 2131 2053 119.7 116.2 113.1 110.4 105.7 102.1 98.38 96.3 93.1 89.68 86.79 84.97 81.67 VA 1.403 1.123 1.143 1.184 1.196 1.246 1.338 1.559 2.111 2.668 3.358 5.217 6.69 8.305 10.39 11.65 11.93 11.51 10.82 9.839 8.901 8.203 7.444 6.721 6.298 6.031 5.769 5.684 5.569 5.451 4177 4050 3931 3830 3663 3534 3403 3324 3212 3088 2989 2922 2807 SA 100.1 84.98 87.47 90.61 90.65 93.57 98.08 110 135.9 158.8 184.5 250.2 294.9 340.8 392.8 419.2 406.8 389.4 365.3 333.8 304.6 281.8 258.5 235.9 222.2 213.4 203.6 199.5 195.6 190.7 172 9,21E+04 9.16E+04 9.12E+04 9.10E+04 9.02E+04 8.97E+04 8.93E+04 8.92E+04 8.87E+04 8.83E+04 8.80E+04 8.82E+04 8.77E+04 NAcorr 7609 7298 8052 8404 8419 8536 8479 8472 8328 8130 7938 8053 8092 8209 8265 8298 8013 7878 7709 7525 7376 7223 7112 6963 6899 6860 6781 6765 6771 6756 213.2 212.9 213.5 213.8 212.7 211.8 211.5 212 211.3 211 210.5 211.6 210.5 VAcorr 1.403 1.156 1.231 1.301 1.345 1.428 1.556 1.816 2.441 3.065 3.844 5.909 7.607 9.537 12.14 13.99 15.33 15.33 14.95 14.25 13.63 13.16 12.65 12.11 11.89 11.78 11.66 11.76 11.79 11.84 7516 7493 7501 7500 7453 7417 7397 7406 7379 7358 7338 7368 7328 SAcorr 100.1 87.4 94.07 99.39 101.8 107.2 114.3 128.9 159.4 186.1 216.5 291.8 346.1 404.7 475.6 523.2 546.5 542.6 528.7 506.5 487.7 472.5 457.6 440.9 434.3 430.7 425.9 428 429 430.1 173 225 1994 5.365 187.1 6745 11.9 431.2 229 1940 5.287 183.6 6740 11.95 432.3 234 1893 5.313 183 6753 12.16 437.7 238 1820 5.179 177.6 6727 12.16 436.9 243 1740 5.011 171.2 6704 12.16 436.2 249 1662 4,862 165.4 6693 12.21 437 253 1611 4.756 161.4 6684 12.23 437.3 258 1564 4.644 157.1 6690 12.28 438.3 262 1535 4,658 156.7 6703 12.43 442.2 266 1472 4,492 150.7 6680 12.39 440.4 11/9/94 Time(min) NB VB SB NBcorr VBeorr SBeorr 0 2283 0.4292 30.65 2283 0.4292 30.65 4 1935 0.3583 25.73 1963 0.3628 26.04 9 1782 0.3281 23.54 1843 0.3379 24.21 13 1722 0.3081 22,21 1809 0.3218 23.16 22 1571 0.2798 20 1714 0.3019 21.53 31 1476 0.2524 18.41 1670 0.282 20.46 40 1383 0.2222 16.63 1625 0.2584 19.16 49 1373 0.2222 16.57 1661 0.2648 19.57 63 1268 0.217 16.09 1623 0.2693 19.79 72 1236 0.2195 16.03 1630 0.278 20.16 85 1238 0.2434 17.59 1684 0.3113 22.38 94 1240 0.2814 19.77 1721 0.3568 25.06 102 1227 0.372 24.42 1735 0.456 30.24 111 1247 0.4927 30.15 1785 0.5891 36.69 120 1271 0.7213 39.79 1839 0.8367 47.32 129 1207 0.9652 48.4 1806 1.108 57.24 143 1174 1.428 63.1 1828 1.639 74.91 151 1094 1.819 72.95 1784 2.094 87.27 160 1026 2.263 83.19 1763 2.647 101.4 174 866.7 2.444 83.21 1683 3.052 109 178 776 2.333 78 1613 3.008 106 182 708 2.142 71.29 1565 2.881 101.4 187 603.4 1.815 60.51 1481 2.621 92.77 19] 528.9 1.562 52.32 1421 2.414 86.08 197 439.6 1.213 41.65 1349 2.116 77.09 202 377.1 0.9704 34.25 1298 1.905 70.76 206 338.6 0.8418 30.14 1267 1.797 67.36 211 321.9 0.7851 28.4 1259 1.763 66.43 215 295.9 0.7376 26.47 1240 1.733 65.11 220 290.6 0.7331 26.31 1243 1.749 65.7 224 281.4 0.7608 26.68 1241 1.796 66.72 228 270.7 0.7498 26.05 1237 1.803 66.73 233 268.5 0.7658 26.34 1244 1.844 67.86 237 253.2 0.7436 25.31 1235 1.841 67.49 242 246 251 255 259 264 268 273 277 282 286 290 295 299 304 308 313 319 323 328 332 336 341 345 350 354 359 363 367 372 376 381 257 255 246.3 226.5 220 215.5 213.9 199 207.7 194.8 188.2 185.9 178.7 178.3 181 178.3 169.9 173.4 164.4 158.3 160 156.6 149 153.4 160.8 170.7 164.1 178.9 171.4 188.4 195.6 179.3 0.7943 0.7917 0.7904 0.7532 0.7224 0.695 0.7194 0.6646 0.6903 0.6606 0.6364 0.615 0.5968 0.589 0.5921 0.5836 0.5669 0.5616 0.533 0.5129 0.5147 0.5105 0.4951 0.4706 0.4555 0.4706 0.4046 0.4218 0.3898 0.4336 0.4207 0.4204 26.6 26.46 26.14 24.67 23.66 22.81 23.38 21.61 22,39 21.39 20.6 19,92 19.34 19.06 19.14 18.99 18.35 18.26 17.24 16.64 16.71 16.49 16.01 15,38 14.96 15.46 13.43 14.13 13.04 14.54 14.15 14.01 174 1248 1253 1253 1240 1240 1244 1249 1241 1257 1251 1250 1254 1253 1258 1268 1271 1269 1280 1276 1276 1283 1284 1282 1291 1304 1319 1318 1337 1335 1358 1370 1360 1.919 1.939 1.965 1.95 1.94 1.938 1.984 1.954 2.001 1.996 1.991 1,989 1.993 2.003 2.029 2.038 2.043 2.063 2.051 2.05 2.068 2.079 2.083 2.072 2.074 2,104 2.053 2.082 2.062 2.122 2.121 2.137 69.69 70.27 70.87 70.12 69.79 69.77 71.04 70.07 71.52 71.32 71.15 71.08 71.23 71.53 72.34 72.75 72.81 73.55 73.04 73.08 73.64 73.93 74.06 73.88 74.02 74.98 73.44 74.55 73.83 75.86 75.87 76.25 175 Table B.5. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for p-xylene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (cm73) VA, VB = volume concentration not corrected for particle losses to walls (um? cm-3) SA, SB = surface area concentration not corrected for particle losses to walls (um2 cm-3) NAcorr, NBcorr = particle number concentration corrected for particle losses (cm-3) VAcorr, VBcorr = volume concentration corrected for particle losses (um3 cm-3) SAcorr, SBcorr = surface area concentration corrected for particle losses ( m2 em-3) 8/21/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1353 0.1983 15.35 1353 0.1983 15.35 13 1276 0.184 14.37 1339 0.1919 14.97 21 1351 0.1869 15.02 1454 0.1993 15.98 30 1314 0.1875 14.84 1461 0.2051 16.22 39 1289 0.1787 14.33 1479 0.2013 16.11 53 1274 0.1728 13.92 1531 0.203 16.3 62 1239 0.1727 13.84 1537 0.2077 16.6 70 1219 0.1714 13.65 1552 0.2106 16.75 79 1188 0.1685 13.44 1560 0.2123 16.9 91 1133 0.1667 13.16 1554 0.2167 17.1 104 1109 0.1672 13.11 1582 0.2239 17.57 113 1117 0.1649 12.97 1625 0.2262 17.79 122 1080 0.1646 12.92 1622 0.2304 18.08 131 1215 0.1955 15.06 1793 0.2666 20.61 140 1170 0.1923 14.76 1784 0.2686 20.7 153 1129 0.1924 14.76 1791 0.2763 21.27 162 1169 0.2152 16.11 1863 0.3047 23.03 171 1146 0.2277 16.88 1872 0.3232 24.22 179 1130 0.2553 18.11 1881 0.357 25.87 193 1107 0.2892 19.82 1901 0.4021 28.31 203 TALS 0.228 15.08 1557 0.3474 24 212 851.6 0.3139 19.73 1686 0.4412 29.1 220 1141 0.5243 30.95 2000 0.6639 41 234 1145 0.7852 41.14 2050 0.9558 52.77 243 1751 1.017 49,49 2759 1.219 62.62 251 7708 1,322 67.37 9241 1.564 82.69 260 3.04E+04 2.212 156 3.38E+04 2.535 177.2 274 9.89E+04 8.111 718.8 1.08E+05 8.767 767.8 283 1.27E+05 14.87 1255 1.42E+05 15.94 1337 291 1.41E+05 23.32 1825 1.59E+05 24.95 1948 300 1.46E+05 34.1 2448 1.68E+05 36.55 2628 176 311 1.46E+05 48.96 3183 1.72E+05 52.81 3452 320 1.43E+05 62.84 3785 1,73E+05 68.18 4142 333 1,36E+05 82.3 4514 1.71E+05 90.55 5029 342 1.31E+05 98.55 5061 1.69E+05 109.5 5711 347 1.28E+05 104.2 5224 1.69E+05 116.8 5957 351 1.26E+05 109.6 5379 1.68E+05 123.7 6182 8/23/94 Time(min) NB VB SB NBcorr VBeorr SBeorr 1 1088 0.1641 12.54 1092 0.1646 12.58 10 1398 0.2181 16.35 1451 0.225 16.86 23 1303 0.1948 14.84 1420 0.2099 15.95 32 1264 0.1871 14.35 1425 0.2078 15.87 41 1224 0.1808 13.86 1427 0.2067 15.78 50 1210 0.1757 13.6 1455 0.2068 15.9 63 1170 0.1674 13.11 1473 0.2054 15.95 72 1173 0.1677 13.09 1515 0.2106 16.3 83 1108 0.1632 12.63 1497 0.2119 16.27 92 1147 0.1654 12.97 1574 0.2187 16.98 100 1226 0.1735 13.71 1689 0.2312 18.05 109 1112 0.1568 12.48 1613 0.2191 17.18 123 1036 0.1445 11.59 1592 0.2136 16.81 132 997.8 0.1514 11.68 1587 0.2249 17.23 140 1016 0.159 12.07 1634 0.2363 17.9 149 961.7 0.1394 11.03 1611 0.2205 17.16 163 926.5 0.1437 11.11 1623 0.2312 17.72 172 866.1 0.1356 10.48 1590 0.2269 17.38 180 906.7 0.1401 10.91 1656 0.2349 18.07 189 861.7 0.1347 10.46 1638 0.2333 17.91 200 840 0.1366 10.55 1648 0.2396 18.34 209 795.5 0.1429 10.62 1628 0.2498 18.69 223 762.7 0.141 10.49 1629 0.2537 18.98 231 748.2 0.1401 10.58 1632 0.256 19.31 240 730.3 0.1559 11.24 1634 0.2759 20.26 249 716.2 0.1628 11.56 1638 0.287 20.86 263 867.9 0.2258 15.64 1818 0.3575 25.44 271 876.1 0.2657 17.76 1845 0.4035 27.94 280 858.9 0.3108 19.84 1848 0.4563 30.49 289 825.4 0.3716 22.29 1835 0.5266 33.49 302 1118 0.5018 27.1 2192 0.6749 39.27 312 3603 0.6542 35.65 4988 0.8481 49.07 321 1.00E+04 0.8509 54.08 1.22E+04 1.073 69.61 330 2.37E+04 1.245 101.7 2.76E+04 1.511 121.5 339 4,35E+04 2.323 222.4 4.99E+04 2.666 250 353 6.71E+04 5.99 554.7 7.76E+04 6.571 604.6 361 7.53E+04 9.767 831 8.80E+04 10.57 899.6 370 7.87E+04 14.08 1103 9.37E+04 15.23 1198 379 393 401 410 432 440 449 463 471 480 489 502 507 511 516 520 524 529 533 9/8/94 Time(min) 0 13 22 31 40 49 58 76 85 93 102 111 120 133 142 151 160 173 190 203 212 221 230 243 252 8.00E+04 7,.82E+04 7.59E+04 7.37E+04 6.86E+04 6.58E+04 6.26E+04 5,.79E+04 5.48E+04 5.18E+04 4,.87E+04 4.44E+04 2.53E+04 2.67E+04 4,07E+04 3.92E+04 3.80E+04 3.67E+04 3.55E+04 NA 2113 2343 1893 1817 1756 1653 1790 1558 1263 1195 1195 1158 1102 1181 1025 1012 984.3 988.5 987.6 795.4 836.9 906.1 714.7 1058 1719 19.45 27.96 33.48 39.75 56.17 61.41 65.71 70.32 71.91 72.94 73.14 73 38.41 41.01 717 70.59 69.84 68.8 67.44 VA 0.2975 0.2958 0.2839 0.2778 0.2295 0.2381 0.7103 0.1837 0.1964 0.1653 0.1767 0.1647 0.1496 0.1634 0.1622 0.1622 0.1555 0.1755 0.1989 0.2079 0.2638 0.3107 0.3654 0.5896 0.7043 1401 1801 2027 2266 2821 2962 3055 3122 3116 3090 3036 2944 1578 1682 2829 2767 2720 2662 2598 SA 23.41 22.89 21.25 20.59 18.8 18.46 31.79 14.49 14.62 13.2 13.49 13 12.17 13.04 12.48 12.62 12.17 13.21 13.81 14.39 17.36 19.66 21.39 30.43 35.25 177 9.72E+04 9.84E+04 9,76E+04 9.72E+04 9.65E+04 9.54E+04 9.40E+04 9.22E+04 9.07E+04 8.95E+04 8.81E+04 8.63E+04 6.77E+04 6.95E+04 8.44E+04 8.37E+04 8.32E+04 8.27E+04 8.21E+04 NAcorr 2113 2471 2086 2077 2074 2029 2231 2101 1847 1819 1858 1859 1839 1970 1846 1866 1867 1913 1973 1810 1879 1970 1858 2203 2967 21.07 30.56 36.8 44.06 63.94 70.82 772 85.48 89.37 93.15 96.21 100.5 66.75 70.11 102.6 102.9 103.5 104.2 104.3 VAcorr 0.2975 0.3374 0.3343 0.3497 0.3083 0.3248 0.8277 0.3125 0.3309 0.304 0.3206 0.3132 0.3026 0.3223 0.3256 0.3307 0.3284 0.3564 0.3897 0.4065 0.4693 0.524 0.5884 0.8418 0.9792 1528 1990 2259 2553 3283 3501 3687 3915 4006 4092 4154 4234 2903 3037 4251 4243 4249 4257 4244 SAcorr 23.41 24.72 23.7 24.04 22.78 23 37.56 21.1 21.64 20.57 21.23 21.1 20.62 21.97 21.75 22.26 22.14 23.72 25.01 26.09 29.49 32.27 34.53 44.91 50.86 261 270 283 292 302 311 320 333 342 346 351 355 9/12/94 Time(min) 0 9 23 34 43 52 60 69 83 92 100 109 123 132 144 152 161 170 179 188 201 210 219 228 237 246 261 270 279 292 301 310 2973 4422 6738 8053 1.44E+04 1.53E+04 1.53E+04 1.54E+04 1.53E+04 1.49E+04 1.49E+04 1.47E+04 NA 1013 1037 1332 1856 1379 1341 1737 1270 1188 1167 934.3 989 1273 1002 1008 913.3 918.3 972.4 920 922.5 885.8 1144 833.3 1173 785.6 785.6 776.8 879.3 710.7 744.1 897.7 973.9 0.991 1.196 2.19 2.888 6.343 8.131 9.956 13.53 16.21 17.03 18.49 19.51 VA 0.137 0.132 0.1798 0.5746 0.1766 0.1709 0.1752 0.1674 0.1581 0.1499 0.1344 0.1332 0.1498 0.1421 0.1428 0.1431 0.1391 0.1507 0.1527 0.1594 0.1813 0.3471 0.2033 0.227 0.2555 0.2712 0.3677 0.4637 0.5053 0.6027 0.7206 0.85 48.13 62.52 116.6 158.2 344.2 426 505.9 640 727A 749 793 820.6 SA 11.15 10.61 14.2] 27.94 14.38 13.91 14.8 13.64 12.87 12.33 10.53 10.8 12.66 11.35 11.46 11.19 10.99 11.97 11.89 12 13.19 22.86 14.19 16.53 16.48 17.54 21.68 26.08 27,07 29.91 34.22 37.84 178 4395 6067 8748 1.03E+04 1.72E+04 1.85E+04 1.90E+04 1.98E+04 2.01E+04 2.00E+04 2.02E+04 2.02E+04 NAcorr 1013 1072 1437 2052 1623 1633 2087 1662 1651 1670 1465 1552 1891 1652 1700 1631 1663 1748 1721 1771 1778 2062 1772 2140 1771 1795 1892 2014 1926 1933 2120 2247 1.301 1,552 2,661 3.474 7A9 9.268 11.42 15.61 18.86 19.98 21.84 23.22 VAcorr 0.137 0.1357 0.1921 0.6052 0.2121 0.2116 0.22 0.2169 0.2215 0.2173 0.2054 0.208 0.2318 0.2282 0.234 0.238 0.2376 0.2547 0.2606 0.2732 0.3017 0.4747 0.3363 0.3657 0.4009 0.4242 0.535 0.6432 0.699 0.8223 0.9622 1,12 65.46 82.11 141.6 188.5 386.5 481.6 576.7 738.4 850.2 883.8 944.4 986.3 SAcorr 11.15 10.9 15,15 29.82 16.66 16.6 17.85 17.07 17.15 16,94 15.41 15.99 18.38 17.37 17.89 17.91 17.99 19.36 19.58 20.1 21.78 31.9 23.59 26.33 26.69 28.19 33.19 38.24 39.96 44.05 49.37 54.26 323 332 341 350 363 373 382 391 400 405 409 413 418 422 9/21/94 Time(min) 0 5 9 i4 18 22 27 31 40 49 63 72 84 93 102 lil 119 133 142 151 160 173 182 192 201 210 219 232 241 250 1307 1915 2101 2400 2269 2388 2510 2532 2460 2520 2586 2256 2191 2606 NA 2441 2679 2592 2796 2356 2333 2362 2368 2503 2170 2029 1969 1802 1687 2464 1351 1568 1584 1461 1423 1781 1393 1305 1325 1372 1293 1160 1107 1095 1249 0.9802 1.331 1.294 1.474 1.375 1.534 1.502 1.657 1.638 1.634 1.568 1,565 1.469 1.483 VA 0.5465 0.6805 0.622 0.5981 0.5271 0.4972 0.5126 0.4816 0.4499 0.4322 0.4074 0.4168 0.3889 0.3522 0.197 0.2949 0.3353 0.3416 0.3133 0.3081 0.3078 0.3274 0.309 0.3123 0.333 0.3271 0.3147 0.4803 0.3675 0.439 41.63 56.94 54.29 61.7 58.55 65.68 66.76 73.24 73.48 74.48 74,23 71.59 68,57 70.8 SA 35.82 43.34 40.06 39.55 34.9] 33.43 34.14 32.95 31.15 30.05 28.36 28.2 26.35 24.08 15.67 19.32 22.96 23.29 21.5 21.12 21.12 21.81 20.6 20.86 22.18 21.67 20,24 24,24 22.62 26.81 179 2685 3392 3687 4096 4109 4332 4545 4656 4664 4774 4874 4575 4546 5001 NAcorr 2441 2726 2675 2941 2535 2545 2616 2656 2889 2629 2610 2614 2524 2465 3410 2379 2647 2735 2657 2666 3094 2765 2716 2782 2867 2829 2735 2774 2801 2987 1.305 1.707 1.729 1.98 1.994 2.24 2.29 2.536 2.607 2.651 2.62 2.654 2.601 2.648 VAcorr 0.5465 0.6922 0.6426 0.6289 0.5649 0.5418 0.5662 0.5416 0.5246 0.52 0.5157 0.5374 0.5253 0.4995 0.3522 0.4601 0.51 0.5313 0.5124 0.5167 0.5255 0.5585 0.5497 0.5644 0.5947 0.5991 0.5961 0.7886 0.6868 0.771 60.39 77.8 77,53 87.75 88.87 99.35 103.5 113.4 117 119.9 121 119.7 118.3 121.9 SAcorr 35.82 44.03 41.27 41.41 37.21 36.16 37.41 36.64 35.77 35,53 35.18 35.81 34.97 33.41 25.61 29.91 34.15 35.45 34.26 34.5 35.11 36.64 36.04 36.97 38.88 39 38.14 43.29 42,29 47.19 180 263 1236 0.6012 32.22 3029 0.96 53.9 272 861.4 0.688 31.45 268 | 1.071 54.18 281 1237 0.5874 33.08 3084 0.9881 56.69 289 780.6 0.562 27.76 2647 0.9787 52.1 303 1096 0.7491 38.82 3013 1.2 64.81 311 1061 0.8157 40.72 3005 1.295 67.92 320 1060 0.8955 43.54 3031 1.404 72.03 329 1006 0.9235 44 3007 1.464 73.93 345 899.5 0.9891 44.68 2950 1.591 77.27 354 1086 1.086 48,28 3167 1.729 82.56 363 821.7 1.084 46.43 2930 1.767 82.38 367 611.5 0.9105 37.34 2730 1.612 73.97 372 819.5 1.158 48.71 2953 1.886 86.38 376 838 1.196 49.95 2985 1.945 88.49 381 948.7 1.167 49.36 3114 1.944 88.97 385 7719.4 1.192 48.8 2957 1.991 89.28 389 1110 1.169 48.1] 3317 1.99 89.48 Table B.6. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for m-ethyltoluene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (em~3) VA, VB = volume concentration not corrected for particle losses to walls (um3 cm-3) SA, SB = surface area concentration not corrected for particle losses to walls ({um2 cm-3) NAcorr, NBcorr = particle number concentration corrected for particle losses (cm~3) VAcorr, VBcorr = volume concentration corrected for particle losses (um3 cm-3) SAcorr, SBcorr = surface area concentration corrected for particle losses (um2 em-3) 9/6/94 Time(min) NA VA SA NAcorr VAcorr SAcorr 0 1876 0.4796 26.79 1876 0.4796 26.79 4 1737 0.3961 23.58 1764 0.4044 23.98 8 1740 0.3455 22.16 1795 0.3604 22.9 13 1939 0.922 39.11 2037 0.9731 41.13 17 1743 0.575 28.47 1869 0.6419 31.1 22 1723 0.3351 21.59 1883 0.4101 24.65 26 1794 0.2984 20.34 1986 0.3786 23.7 30 1689 0.3488 21.55 1908 0.4364 25.27 35 1601 0.2886 19.64 1851 0.3824 23.72 39 1676 0.6975 31.09 1954 0.8128 35.95 44 1679 0.2912 19.7 1997 0.4127 24.92 48 1574 0.3048 20.08 1916 0.4319 25.6 53 57 62 66 71 75 79 86 91 95 100 104 108 113 117 122 126 131 135 140 144 149 153 158 162 166 171 175 180 184 189 193 200 204 209 213 218 222 226 231 235 240 244 249 253 257 262 266 1614 1536 1511 1569 1576 1580 1562 1610 1540 1560 1545 1585 1778 2763 5353 1.01E+04 1.64E+04 2.30E+04 2.78E+04 3.03E+04 3.21E+04 3.25E+04 3,.22E+04 3, 19E+04 3,12E+04 3.04E+04 3.11E+04 4.39E+04 4.19E+04 4.03E+04 3.85E+04 3.72E+04 3.50E+04 3.37E+04 3.24E+04 3.07E+04 2.91E+04 2,.43E+04 2.29E+04 2.20B+04 2.06E+04 1.96E+04 1.88E+04 1.78E+04 1.71E+04 1.63E+04 1.56E+04 1.51E+04 0.7142 0.2582 0.3009 0.4 0.4446 0.4339 0.4873 0.6833 0.875 1.201 1.593 2.206 2.927 3.603 3.927 3.581 4,363 7,535 12.35 17.66 24,03 30.13 36.16 41.08 45.29 49 53.62 83.68 85.06 86.12 85.98 86.26 84.49 82.8 80.76 7719 74.58 62.66 59.29 57.41 54.4 51.95 49.92 47.5 45.52 43.86 44,97 40.71 32.64 19.33 20.87 24,78 27.39 28.65 31.57 40.56 48.2 60.5 73.88 92.22 111.4 130.4 146.9 170.2 257 439.6 669.9 894.6 1138 1352 1546 1695 1816 1916 2064 3136 3143 3143 3105 3088 2996 2921 2841 2729 2606 2185 2068 1998 1891 1804 1733 1646 1579 1519 1454 1408 181 1988 1932 1931 2010 2041 2062 2061 2139 2090 2129 2138 2205 2440 3529 6275 1.13E+04 1.80E+04 2.50E+04 3.02E+04 3.33E+04 3.55E+04 3.65E+04 3.67E+04 3.69E+04 3.68E+04 3.65E+04 3.79E+04 5.16E+04 5.06E+04 4,99E+04 4,.91E+04 4.87E+04 4.79E+04 4.74E+04 4,69E+04 4.60E+04 4,.53E+04 4.10E+04 4.02E+04 4.00E+04 3.92E+04 3.87E+04 3.84E+04 3.79E+04 3.76E+04 3.73E+04 3.70E+04 3.69E+04 0.8642 0.4115 0.4599 0.5662 0.6206 0.6158 0.6754 0.8868 1.093 1.437 1.859 2.512 3.297 4.088 4.522 4.286 5.143 8.451 13.45 19.1 25.88 32.66 39.39 45.38 | 50.57 55.37 61.52 93.58 97.54 100.7 103.3 105.8 107.9 108.4 109 108.2 107.3 97.08 95.28 95.33 93.77 93.07 92,37 91.54 90.78 90.29 89.81 89.64 39.05 25.97 27.85 32.13 35.22 36.83 40.11 49,94 58.31 71.42 86.13 106.1 127.6 150.6 171 198.7 289.4 479.3 718.7 959.3 1220 1463 1684 1873 2030 2170 2373 3516 3613 3688 3742 3802 3840 3839 3848 3806 3767 3402 3338 3333 3274 3246 3220 3187 3160 3140 3122 3113 271 275 279 284 288 293 297 302 306 312 317 321 326 330 335 339 344 348 352 357 361 366 370 375 379 384 388 392 397 401 406 410 415 419 424 428 436 440 445 449 454 458 463 467 ATi 476 480 485 1.43E+04 1.38E+04 1.34E+04 1.26E+04 1.20E+04 1.16E+04 1.11E+04 1.06E+04 9980 9418 8928 8683 8448 8066 7690 7399 7086 7092 6965 6675 6346 6015 5814 5560 5360 5030 4867 4710 4458 4252 4113 3893 3687 3606 3448 3310 3070 2908 2847 2753 2572 2503 2410 2231 2174 2180 1983 1900 38.54 37.61 37.07 34.15 32.71 31.41 30.47 29 27.46 26.07 24.79 24.09 23,52 22.62 21.65 20.84 20.03 20.02 19.77 18.77 18.09 17.19 16.45 15.89 15.46 14.51 14.09 13.61 12.95 12,32 11.93 11.46 10.8 10.67 10.23 9.811 9.069 8.597 8.391 8.236 7.721 7.504 7.317 6.682 6.496 6.194 5.881 5.709 1335 1299 1276 1183 1132 1088 1053 1001 948 899.1 854.8 830.6 810.5 T7119 743.7 715.8 687.4 687.8 678.3 643.1 619.9 588.9 563.3 544,3 528.3 495.8 481.3 465.1 441.4 419.1 406.9 389.1 367.1 361.7 346.8 332.5 307.3 291.1 284.2 278.2 260.7 253 246.2 225.4 219 209 198.7 192.2 182 3.65E+04 3.64E+04 3.63E+04 3.59B+04 3.57E+04 3.56E+04 3.54E+04 3.52E+04 3.48E+04 3. 46E+04 3.44E+04 3.44E+04 3.44E+04 3.43E+04 3.41E+04 3.40E+04 3.39E+04 3.41E+04 3.42E+04 3.41E+04 3.40E+04 3.38E+04 3.38E+04 3.37E+04 3.36E+04 3.35E+04 3.34E+04 3.34E+04 3.33E+04 3.32E+04 3.32E+04 3.31E+04 3.30E+04 3.30E+04 3.30E+04 3.29E+04 3.29E+04 3.28E+04 3.28E+04 3.28E+04 3.27E+04 3.27E+04 3.27E+04 3.26E+04 3.26E+04 3.27E+04 3,.25E+04 3,.25E+04 88.76 88.84 89.31 87.52 86.95 86.69 86.57 86.07 85.26 84.91 84.46 84.41 84.62 84.32 84.09 83.83 83.69 84.21 84.5 84.13 83.93 83.62 83.31 83.29 83.28 82.81 82.77 82.66 82.43 82.14 82.15 81.99 81.7 81.86 81.78 81.62 81.38 81.14 81.22 81.3 81.05 81.04 81.1 80.65 80.65 80.56 80.41 80.43 3083 3081 3091 3036 3015 3006 2998 2979 2951 2937 2920 2918 2924 2912 2902 2893 2887 2905 2914 2900 2893 2881 2870 2869 2867 2851 2849 2845 2836 2825 2826 2819 2809 2814 2810 2805 2796 2788 2791 2792 2783 2783 2784 2770 2769 2766 2761 2761 183 489 1823 5.481 184.7 3,.25E+04 80.36 2759 494 1763 5.237 176.2 3,25E+04 80.3 2757 498 1664 4.988 167.9 3.24E+04 80.19 2753 503 1636 4.941 166 3.24E+04 80.31 2757 507 1729 4.821 162.7 3.26E+04 80.32 2758 9/10/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 1 1699 0.2405 19.11 1705 0.2413 19.17 5 1579 0.222 17.71 1609 0.2254 17.98 10 1598 0.2447 18.65 1657 0.252 19,22 14 1569 0.2298 17.89 1651 0.24 18.67 19 1549 0.2315 17.93 1660 0.2454 18.99 23 1515 0.2244 17.57 1648 0.2411 18.84 28 1514 0.2258 17.55 1674 0.246 19.09 32 1549 0.2226 17.7 173] 0.2455 19.46 36 1490 0.2199 17.37 1693 0.2454 19.34 41 1510 0.2262 17.72 1740 0.2551 19.95 45 1508 0.2355 18.25 1759 0.2673 20.7 50 1493 0.2461 18.76 1770 0.2817 21.49 54 1497 0.249 19.03 1793 0.2877 21.98 59 1466 0.2592 19.65 1786 0.3017 22.89 63 1548 0.3 22.07 1887 0.3462 25.56 68 1516 0.3188 23.24 1877 0.3697 27.06 72 1491 0.371 25.79 1868 0.4262 29.89 16 1560 0.4524 30.4 1953 0.5129 34.84 81 1559 0.5726 35,94 1973 0.6415 40.88 85 1583 0.7066 42.14 2014 0.7841 47.56 93 1590 1.146 59.42 2056 1.255 66.33 98 1928 1.977 92.23 2425 2.123 100.8 102 1911 2.505 108.7 2437 2.693 119 106 1878 3.309 130.7 2438 3.562 143.5 111 1897 4,2 153.6 2510 4,574 170.7 115 1910 4.75 163.3 2575 5.251 184.6 120 2186 4.953 164.8 2933 5,641 192.2 124 2739 3.813 131.6 3565 4.617 162.9 129 4355 2.445 104.3 5307 3.323 138.3 133 7147 2.678 137.1 8241 3.603 173.4 138 1.05E+04 4.109 215.2 1.18E+04 5,122 255.6 142 1.39E+04 6.327 324.7 1.55E+04 7.448 370.2 147 1.74E+04 9,967 487.6 1.93E+04 11.31 542.7 151 2.03E+04 14.98 692.2 2.25E+04 16.6 758.8 155 2. 18E+04 19.39 860.9 2.44E+04 21.38 942.6 160 2.30E+04 25.54 1078 2,60E+04 28.19 1184 164 2.33E+04 30.86 1250 2.66E+04 34.18 1381 169 2.30E+04 34.91 1372 2.68E+04 39,22 1539 173 2.248 +04 38.67 1477 2.67E+04 43,88 1677 184 178 2.18E+04 41.14 1540 2.66E+04 47.58 1783 182 2.08E+04 42,43 1561 2.61E+04 49,92 1841 187 1.99E+04 43.45 1573 2.57E+04 52.3 1900 191 1.89E+04 43.66 1561 2.51E+04 53.64 1926 195 1.80E+04 43.32 1535 2.46E+04 54.42 1938 200 1.71E+04 42.66 1499 2.42E+04 55.18 1950 206 1.58E+04 40.8 1423 2.35E+04 54.95 1929 211 1.50E+04 39.38 1367 2,31E+04 54.85 1918 215 1.43E+04 38.08 1318 2.27E+04 54.59 1903 220 1.36E+04 36.74 1269 2.25E+04 54.49 1896 224 1,29E+04 35.3 1217 2.22E+04 54.01 1876 228 1.22E+04 33,32 1149 2.17E+04 52.93 1837 233 1.16E+04 31.95 1099 2.15E+04 52.64 1824 237 1.10E+04 30.55 1051 2.12E+04 52.07 1804 242 1.04E+04 29.02 998.6 2.09E+04 51.52 1784 246 9963 27.92 959.8 2.07E+04 51,18 1771 251 9556 26.92 924.2 2.06E+04 51.09 1765 255 9087 25.6 879.7 2.04E+04 50.45 1744 260 8673 24.54 842.8 2.03E+04 50.22 1735 264 8288 23.59 809.3 2.01E+04 49.9 1723 268 7901 22.56 774 1.99E+04 49.48 1708 273 7605 21.81 747.6 1.99E+04 49.46 1706 277 7291 21.01 719.1 1.97E+04 49,22 1696 282 7060 20.42 698.6 1.97E+04 49,31 1698 286 6763 19.59 670.2 1.96E+04 49.01 1688 291 6854 20.07 684.6 1.99E+04 50.17 1725 295 6779 19.89 678.3 2.00E+04 50.52 1736 299 6524 19.33 657.5 2.00E+04 50.48 1733 304 6193 18.32 623.6 1.98E+04 50.09 1720 308 5979 17.85 606.2 1.98E+04 50.1 1719 313 5747 17.24 584.8 1.97E+04 50.08 1717 318 5408 16.42 555.1 1.96E+04 49.82 1706 323 5138 15.58 527 1.95E+04 49,51 1695 327 5042 15.37 519.1 1.95E+04 49.72 1701 332 4784 14.61 493.2 1.94E+04 49.46 1692 336 4635 14.27 480.9 1.94E+04 49.51 1693 341 4456 13.8 464 1.94E+04 49.51 1692 345 4313 13.36 449.4 1.94E+04 49.44 1689 349 4132 12.89 432.9 1.93E+04 49,33 1685 354 3920 12.26 411.4 1,.92E+04 49.13 1677 9/19/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 1 1004 0.1245 10.2 1008 0.1249 10.24 5 1032 0.1325 10.59 1051 0.1347 10.76 10 986.2 0.121 9.987 1025 0.1251 10.31 14 970.2 0.1207 9.819 1024 0.1265 10.27 19 23 28 32 37 41 46 50 58 63 67 72 76 80 85 89 94 98 103 107 112 116 120 125 129 134 138 143 147 151 156 160 165 173 177 182 186 19} 195 200 204 208 213 217 222 226 231 235 952.7 959.3 938 916.3 904.2 892.3 887.7 238.7 864.7 871.2 888.5 890 920.7 878.6 915.4 918.4 927.3 952.4 1080 1080 1081 1046 1090 1054 1022 993.9 988.8 947.1 876 776.1 601.8 509.2 449.8 492.7 586.8 677.3 750.6 800.7 868.2 932.4 973 981.2 1005 1005 1009 993.7 1009 1023 0.118 0.1136 0.1122 0.1109 0.1062 0.1065 0.1117 4.13E-02 0.1217 0.1256 0.1356 0.1595 0.1905 0.2066 0.2571 0.2861 0.3562 0.4399 0.6164 0.7476 0.9141 1.077 1.382 1.628 1.92 2.212 2.52 2.718 2.734 2.457 1.75 1.274 0.9243 0.9254 1.13 1.328 1.482 1.527 1.668 1.799 1.767 1.771 1.77 1.744 1.765 1.741 1.807 1.884 9.597 9.499 9.387 9.221 8.981 9.023 9.289 3.006 9.906 10.3 10.97 12.22 13.99 14.77 17.46 19.01 22.28 26.21 34.51 39.47 45.46 50.43 60.71 67.31 74.61 81.5 88.99 92.36 90.15 80.38 58.24 44.28 34.15 34.57 41.23 47.48 52.22 53.65 58.06 62.55 62.29 62.93 63.81 63.63 65.01 64.5 66.74 69.53 185 1025 1046 1043 1035 1040 1042 1053 407.6 1056 1077 1105 1120 1161 1129 1178 1190 1211 1246 1387 1399 1417 1395 1455 1440 1428 1425 1444 1433 1387 1310 1157 1077 1030 1094 1201 i311 1402 1475 1563 1654 1717 1746 1796 1817 1845 1850 1890 1926 0.1257 0.1227 0.1231 0.1232 0.1201 0.1218 0.1288 5.89E-02 0.1421 0.1478 0.1595 0.1857 0.219 0.2376 0.2918 0.3241 0.3995 0.4884 0.6744 0.8154 0.9976 1.177 1.504 1.787 2.117 2.472 2.842 3.133 3.229 3.028 2.388 1.947 1.624 1.665 1.896 2.134 2.327 2.424 2.613 2.808 2.826 2.88 2.94 2.961 3.04 3.06 3.183 3.307 10.21 10.23 10.26 10,21 10.12 10.27 10.68 4.434 11.57 12.11 12.9 14.33 16.26 17.2 20.13 21.89 25.47 29.69 38.48 43,93 50.66 56.34 67.56 75.62 84.37 93.5 103.1 109.6 110 102.7 82.7 69.9 60.72 62.61 70.2 77.89 83.94 87.13 93.1 99.74 101.2 103.5 106.4 107.8 111.2 112.2 116.4 120.8 240 244 249 253 257 262 266 271 275 280 288 292 297 301 306 310 315 319 10/6/94 Time(min) 0 4 9 13 18 22 27 31 36 40 45 49 54 58 62 67 71 76 §3 88 92 97 101 106 110 115 982.8 969.6 949.4 914.7 904.3 921.8 875.6 855.8 852.5 828.7 792.3 797.8 753.2 766 722.2 748.3 736.9 734.7 NA 3866 2.76E+04 3256 3238 3180 3169 3411 2961 2900 2907 3147 2852 2804 2964 2774 2832 3290 3941 3773 4307 4051 4267 4287 5097 4298 4248 1.844 1.925 1.933 1.899 1,932 2.074 2.002 1.992 2.008 1.996 1.975 1.856 1.838 1.932 1.821 1,905 1.859 1.831 VA 2.16 16,32 0.5455 0.5191 0.4883 0.4838 0.5203 0.4265 0.4195 0.4076 0.6877 0.3803 0.409 0.3929 0.3864 0.4041 0.4829 0.5481 0.7344 0.8749 0.9075 0.993 1.213 1.691 1.563 1.924 67.96 70.11 70.15 68.74 69.37 73.6 70.95 70.37 70.63 69.94 68.7 65.03 64.22 67.16 63.37 66.11 64.62 63.84 SA 89.28 767.3 39.42 37.92 36.27 35.92 39.79 32.6 31.93 31.36 40.11 29.96 30.99 31.18 30.13 31.5 37.69 42.77 50.87 59.31 61.7 69.65 80.27 100.6 97,38 113 186 1910 1917 1921 1906 1915 1958 1932 1936 1952 1953 1954 1978 1956 1987 1965 2009 2020 2035 NAcorr 3866 2.80E+04 3749 3783 3788 3829 4138 3736 3734 3788 4106 3859 3867 4074 3929 4042 4549 5291 5213 5821 5616 5893 5961 6908 6154 6160 3.324 3.454 3.522 3.536 3.619 3.828 3.809 3.864 3.934 3.988 4.074 4.005 4.048 4.195 4.146 4.281 4,297 4.318 VAcorr 2.16 16.64 0.8757 0.8565 0.834 0.8361 0.8807 0.7926 0.7925 0.7861 1.083 0.7802 0.8159 0.8049 0.8033 0.8275 0.9121 0.9858 1.192 1.35 1.396 1.496 1.732 2.241 2.132 2.523 121.2 125.1 127.2 127.5 129.8 136.3 135.5 137.1 139.2 140.7 143.1 141.1 142.4 147 145.3 149.8 150.4 151.3 SAcorr 89.28 780.6 53.36 52.35 51.29 51.41 55.89 49.12 48.97 48.8 58.39 48.62 50.15 50.75 50.07 51.94 58.59 64.34 73.62 83.07 86.25 95.18 106.7 128.7 126.6 143.9 119 123 128 132 137 141 146 150 154 159 163 168 172 176 181 185 190 197 201 205 210 214 219 223 228 232 237 241 246 250 254 259 263 268 272 277 281 286 290 294 299 308 312 317 321 326 330 335 4955 3890 3795 4241 3772 3093 2505 3264 2409 2250 2216 1891 1730 1421 1873 1109 847.4 662.8 857.7 608.6 805.7 562.2 531.5 525.5 505.4 468.8 877.7 544 402.4 421.2 837.8 540 582.7 850.7 816.4 889.6 1087 1412 1185 1223 1634 1279 1317 1156 1114 1137 1151 1071 2.235 2.372 2.687 3.172 3.55 3.518 3.433 4.116 4.424 4.836 5.179 5.375 5.406 4.612 4.07 3.404 2.295 1.522 2.589 1.533 1.865 1.756 1.764 1.81 1.786 1.619 1.336 1.024 0.8553 0.6901 0.695 0.8244 0.7739 0.83 0.9893 1,081 1.294 i447 1.574 1.692 1.884 2.022 2.09 2.023 2,048 2.167 2.194 2.226 126.4 128.3 139 157.2 168 158.7 146.4 167.4 172.6 179.6 185.7 183.2 178.7 150.4 136.2 112.7 79 56.01 87.21 55.18 64 58.83 57.74 58.2 56.49 50.81 43.41 33.55 28.88 24.73 26.24 29.92 29.12 31.82 37.66 41.4 49,78 55.72 60.47 65.26 73.8 77.04 79.9 76.06 76.17 79.96 80.49 80.64 187 6968 5945 5904 641] 6004 5368 4827 5678 4867 4766 4785 4521 4408 4142 4699 3965 3731 3572 3790 3555 3718 3551 3541] 3551 3552 3531 3971 3653 3525 3553 3991 3708 3763 4055 4037 4133 4352 4708 4504 4564 5034 4734 4798 4665 4645 4698 4736 4685 2.864 3.032 3.393 3.925 4.369 4.394 4,384 5.146 5.544 6.091 6.561 6.939 7.129 6.478 6.089 5.527 4.498 3.785 4.925 3.904 4.295 4.233 4.304 4.405 4.452 4.338 4.11 3.829 3.692 3.545 3.568 3.724 3.692 3.775 3.959 4.085 4.331 4.498 4.695 4.855 5.103 5.352 5.47 5.464 5.539 5.725 5,807 5.909 158.8 162.3 175.2 195.6 209.4 202.4 193.2 217.3 225.8 237.7 248.2 251.9 252.5 228.7 219.5 199.4 168.3 147.5 181.1 150.3 161.1 157.6 158.5 160.8 161.3 157.3 151.6 142.8 139.2 135.6 137.8 142.4 142.3 145.9 152.6 157.6 167.1 174.7 180.8 187.1 197.6 204.8 209.4 207.7 209.6 215.7 218.1 220.7 188 339 1029 2,21 79.42 4666 5.949 221.4 343 1159 2,167 77.68 4830 5.961 221.6 10/20/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1474 0.2026 16.49 1474 0.2026 16.49 5 1418 0.1963 15.83 1444 0.1993 16.06 9 1376 0.1891 15.42 1421 0.1943 15.85 14 1378 0.1901 15.41 1448 0.1982 16.07 18 1391 0.1949 15.75 1481 0.2054 16.6 25 1369 0.1794 14.91 1494 0.1935 16.06 29 1324 0.1861 15.04 1468 0.2024 16.38 33 1300 0.1812 14.78 1462 0.1997 16.29 38 1316 0.1845 14.99 1501 0.2057 16.72 42 1282 0.1774 14.53 1484 0.2007 16.44 47 1317 0.184 14.96 1543 0.2099 17.09 51 1288 0.1831 14.84 1532 0.2112 17.14 56 1265 0.185 14.96 1530 0.2158 17.48 60 1287 0.1992 15.67 1570 0.2324 18.37 65 1240 0.1836 14.83 1543 0.2194 17.74 69 1247 0.1955 15.55 1567 0.2335 18.64 74 1261 0.2109 16.45 1600 0.252 19.77 78 1266 0.2282 17.31 1621 0.272 20.83 82 1312 0.2402 18.35 1682 0.2868 22.08 87 1254 0.24 18.21 1643 0.29 22.19 91 1335 0.2892 21.15 1739 0.3424 25.36 96 1316 0.308 22.06 1738 0.3655 26.57 100 1275 0.3237 22.72 1711 0.3849 27.48 105 1309 0.3657 25.05 1762 0.432 30.14 109 1315 0.4033 26.97 1782 0.4742 32.35 113 1296 0.437 28.42 1776 0.5129 34.11 118 1307 0.5118 31.89 1804 0.5949 38.01 122 1322 0.5802 34.95 1832 0.6701 41.46 127 1331 0.6598 38.37 1859 0.7596 45.42 131 1355 0.7571 42.53 1897 0.8662 50.08 137 1340 0.8719 46.82 1904 0.9978 55.21 14] 1313 0.9785 50.44 1892 1.117 59.47 146 1316 1.089 54.49 1915 1.246 64.4 150 1309 1.185 57.65 1924 1.359 68.33 154 1319 1.325 62.45 1951 1.519 714 159 1286 1.48 67.04 1940 1.703 79.83 163 1628 2.051 90.14 2305 2.307 104.3 168 1700 2.378 101.3 2410 2.685 117.5 172 1674 2.567 106.1 2410 2.92 124.2 176 1648 2.786 111.8 2413 3.193 132 181 1645 3.029 118.3 2448 3.511 141.3 185 1611 3.282 124.3 2446 3.834 149.9 190 194 199 203 207 212 216 221 225 229 234 238 243 249 253 258 262 266 11/4/94 Time(min) 0) 5 9 14 18 23 27 32 36 40 45 49 54 58 63 67 72 76 85 90 94 99 103 108 112 117 1598 1570 1508 1492 1448 1370 1299 1190 1052 977.1 828.8 714.8 665.1 593.7 566.7 574.5 558.2 549.2 NA 3232 2960 2963 2957 2907 2879 2833 2805 2763 2741 2707 2640 2662 2618 2651 2633 2674 2627 2556 2550 2563 2588 2569 2558 2622 2565 3.577 3.807 3.898 4.142 4.246 4.21 4,123 3.852 3.367 3.035 2,399 1.942 1.624 1.353 1.259 1.318 1.305 1.371 VA 0.5158 0.4425 0.4308 0.4102 0.4078 0.4106 0.3996 0.4047 0.3873 0.4004 0.3929 0.3879 0.3824 0.3774 0.3978 0.3988 0.4152 0.4163 0.4136 0.4395 0.4556 0.5164 0.5481 0.6212 0.7319 0.8023 131.6 136.5 136.8 142.3 143.3 139.9 135.5 125.7 110.1 99.98 80.69 66.86 58.08 49.81 46.92 48.78 47.94 49.45 SA 38.44 33.79 33.24 32.27 31.99 32.15 31.56 31.44 30.64 30.9 30.57 29,96 30 29.67 30.77 30.87 31.98 31.7 31.73 33.08 34.31 37.54 39,32 43.05 48.88 52.36 189 2475 2482 2465 2487 2482 2451 2418 2353 2246 2199 2078 1982 1952 1899 1884 1908 1903 1907 NAcorr 3232 3019 3069 3122 3117 3146 3144 3171 3171 3193 3211 3185 3258 3254 3337 3357 3447 3438 3448 3485 3532 3597 3609 3634 3728 3705 4.23 4,552 4.766 5.121 5.343 5.459 5.496 5.373 4.993 4.754 4.207 3.805 3.539 3.314 3.248 3.342 3.357 3.454 VAcorr 0.5158 0.4494 0.4431 0.4289 0.4316 0.4407 0.4344 0.446 0.4333 0.4514 0.4501 0.45 0.4503 0.4499 0.4765 0.4823 0.505 0.5112 0.5197 0.5523 0.5737 0.6423 0.6804 0.7627 0.8822 0.9644 160.8 168.9 173.5 182.6 187.5 189.2 188.8 183.7 171.4 164.3 147.9 135.9 128.9 122.3 120.4 123.5 123.7 126.3 SAcorr 38.44 34.32 34.18 33.72 33.83 34.48 34.28 34.65 34.22 34.87 35.01 34.77 35.27 35.3 36.87 37.35 38.93 39,04 39.91 41.76 43.38 ATA5 49.37 53.72 60.1 64.31 121 125 130 134 139 143 148 152 157 161 165 170 174 179 183 188 192 199 203 207 212 216 221 225 230 234 238 243 247 252 256 261 265 269 274 278 283 287 292 296 300 305 310 315 319 324 328 333 2590 2610 2620 2537 2520 244] 2391 2341 2256 2162 2066 1852 1617 1419 1229 1034 897 783.1 770.7 729.8 703.7 693.2 636 610.2 558.2 518.4 458 426.9 381.2 355.5 340.1 314.6 300.1 299.6 288.1 274.8 272.2 241.8 244.2 225.5 211.8 193.6 192.6 184.4 178.7 161.1 160.9 148.4 0.989 1.247 1.581 1.911 2.383 2.892 3.378 3.922 4.62 5.065 5.319 5.304 4,901 4.321 3.633 2.846 2.367 2.045 2.163 2.131 2.14 2.213 2.166 2.12 1.991 1.809 1.597 1.436 1.266 1.17 1.111 1.029 1.019 1.029 0.9881 0.9727 0.957 0.8504 0.8946 0.8194 0.7866 0.7224 0.6691 0.6584 0.6177 0.5546 0.5482 0.4762 61.13 T2A7 85.3 96.98 113.2 128.3 142.2 156.6 173.5 182.7 186.3 179.8 163.2 143.6 121.8 97.71 82.86 72.24 74.88 72.88 72,29 73.34 70.66 68.67 63.93 58.34 51.64 46.81 41.49 38.45 36.56 33.84 33.25 33.46 32.03 31.14 30.61 27.28 28.35 26.03 24.79 22.75 21.43 20.92 19.75 17.74 17.6 15.43 190 3756 3804 3850 3797 3820 3774 3771 3761 3733 3686 3640 3486 3296 3147 2991 2828 2713 2632 2639 2618 2616 2625 2592 2586 2556 2532 2486 2471 2437 2425 2419 2405 2400 2408 2408 2403 2412 2389 2402 2390 2383 2373 2380 2379 2379 2368 2373 2365 1.163 1.437 1.797 2.154 2.671 3.228 3.789 4.411 5.238 5.805 6.196 6.365 6.106 5.686 5.105 4.416 3.999 3.765 3.938 3.962 4.043 4.179 4.211 4.229 4.176 4,049 3.886 3.778 3.646 3.591 3.563 3.518 3.538 3.578 3.573 3.588 3.609 3.528 3.607 3.558 3.55 3.515 3.487 3.502 3.481 3.439 3.449 3.395 73.76 85.65 100.1 113 131.2 148.4 165.3 182.7 204.2 217.6 225.9 225.5 213.7 199.2 180.9 160.1 147.3 139.7 144.3 144.2 146 149.1 149 149.1 146.8 142.9 137.8 134.7 130.6 128.9 128.1 126.5 126.9 128.1 127.8 127.9 128.6 126.1 128.3 126.7 126.3 125.2 124.7 125 124.4 123.1 123.5 121.9 191 337 157.4 0.5255 16.86 2379 3.461 123.9 341 150.2 0.4938 15.94 2377 3.444 123.4 346 147.2 0.4658 15.03 2379 3.434 123.1 350 139.4 0.4433 14.4] 2376 3.424 122.9 355 132.7 0.4026 13.22 2373 3.398 122.2 359 129 0.4022 13.03 2374 3.41 122.4 Table B.7. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for p-ethyltoluene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (cm7) VA, VB = volume concentration not corrected for particle losses to walls (um> cm73) SA, SB = surface area concentration not corrected for particle losses to walls ({um2 cm>3) NAcorr, NBcorr = particle number concentration corrected for particle losses (cm-3) VAcorr, VBcorr = volume concentration corrected for particle losses (um3 cm-3) SAcorr, SBcorr = surface area concentration corrected for particle losses (um? cm-3) 8/29/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 1 1672 0.3208 22.42 1678 0.3218 22.49 5 1629 0.3081 21.63 1659 0.3133 21.97 10 1569 0.2792 20.17 1627 0.2889 20.83 14 1543 0.2628 19.33 1624 0.2758 20.23 18 1482 0.2671 19.05 1585 0.2836 20.19 23 1455 0.2539 18.44 1584 0.2746 19.86 27 1425 0.2444 17.94 1575 0.2682 19.58 32 1392 0.2377 17.35 1567 0.2654 19.26 36 1439 0.2545 18.37 1635 0.2855 20.51 4] 1502 0.2534 18.65 1725 0.2887 21.08 45 1547 0.2506 18.8 1793 0.289 21.47 50 1508 0.246 18.54 1781 0.2882 21.49 54 1482 0.2423 18.2 1777 0.2876 21.38 59 1449 0.2442 18.01 1770 0.2934 21.46 63 1455 0.2428 18.08 1797 0.2951 21.76 68 1430 0.236 17.64 1797 0.2921 21.58 72 1420 0.2427 18 1807 0.3018 22.16 76 1358 0.2195 16.64 1765 0.2813 21.01 81 1401 0.2337 17.53 1832 0.2992 22.16 86 1332 0.2326 17.05 1787 0.3018 21.94 91 1352 0.2368 17.35 1831 0.3097 22.5 95 1312 0.2227 16.48 1809 0.2985 21.84 100 1286 0.233 16.84 1806 0.3127 22.46 104 109 113 117 122 126 131 135 140 144 149 153 157 162 166 171 175 180 184 189 193 201 206 210 215 219 223 228 232 237 241 246 250 254 259 263 268 272 277 281 285 290 294 299 303 308 312 317 1281 1280 1226 1229 1249 1230 1196 1204 1156 1152 1142 1116 1121 1550 1563 1532 1514 1526 1483 1483 1469 1439 1399 1408 1373 1372 1349 1302 1302 1301 1257 1235 1240 1211 1190 1182 1164 1127 1105 1153 1154 1201 1247 1315 1416 1451 1564 1642 0.2183 0.2138 0.2197 0.2199 0.2333 0.2145 0.2189 0.2148 0.2192 0.2255 0.2279 0.2171 0.2342 0.3205 0.331 0.3317 0.342 0.357 0.3478 0.3685 0.3874 0.4187 0.4204 0.4642 0.4868 0.5347 0.5646 0.608 0.6857 0.7352 0.7813 0.8585 0.9751 1.077 1.209 1.335 1.418 1.529 1.676 1.881 1.963 2.145 2.29 2.41 2.505 2.484 2.527 2.415 16.39 16.08 16.04 16.16 16.93 16.09 16.07 16.09 15.92 16.2] 16.41 15.79 16.6 22.9 23.5 23.4 23.9 24.78 24.43 25.38 26.19 27.6 27.71 29.76 30.77 32.84 34.18 35.6 38.76 40.97 42.24 44,96 49.18 52.42 56.54 60.47 62.76 65.28 68.92 75.28 76.43 80.84 83.77 86.32 88.96 87.25 88.21 84.63 192 1818 1839 1803 1822 1864 1861 1846 1870 1842 1852 1861 1848 1868 2320 2353 2344 2344 2379 2353 2374 2376 2377 2356 2380 2363 2376 2367 2337 2351 2367 2337 2333 2352 2338 2336 2344 2347 2328 2329 2400 2425 2507 2583 2692 2828 2908 3060 3187 0.3005 0.2994 0.3082 0.3111 0.3281 0.3118 0.3197 0.3182 0.326 0.3351 0.341 0.3328 0.3529 0.4441 0.4587 0.4646 0.4791 0.4996 0.4947 0.5209 0.5445 0.5863 0.5943 0.6438 0.6737 0.7282 0.765 0.8178 0.9043 0.9654 1.022 1.113 1.243 1.361 1.515 1.663 1.775 1.912 2.098 2.34 2.461 2.702 2.9 3.095 3.255 3.317 3.432 3.408 22,21 22.14 22.3 22.61 23.64 22,99 23.2 23.41 23.48 23.96 24.4 23.97 24.97 31.61 32.48 32.73 33.51 34.74 34.67 35.98 37.09 39.13 39.63 42.02 43.46 45.9 47.63 49.56 53.19 56 57.78 61.2 66.07 70.01 75.14 79.98 83.48 87.07 92.23 100 102.6 109.2 114 119.2 124.1 125.2 128.6 127.9 321 326 330 334 339 345 349 353 358 362 367 371 376 380 385 389 393 398 402 407 41] 416 420 424 429 433 438 442 447 451 455 460 464 469 473 9/2/94 Time(min) 1 10 23 32 Al 50 63 72 81 1761 1823 1879 1878 1937 1973 1994 2247 2330 2292 2320 2269 2242 2248 2215 2221 2163 2135 2067 2055 1968 1970 1913 1864 1790 1770 1770 1734 1684 1640 1581 1570 1572 1512 1495 NA 698.9 690 479.7 451.2 456.5 1094 485.5 431.7 389.9 2.35 2.204 2.08 1.771 1,548 1.447 1.439 1.562 1.615 1.705 1.853 1.996 2.087 2.267 2.484 2.681 2.771 2.924 3.042 3.167 3.166 3.429 3.452 3.568 3.544 3.618 3.622 3,584 3.558 3.512 3.446 3.455 3.485 3.371 3.374 VA 0.1651 0.1357 0.1001 9.56E-02 0.1183 2.903 0.128 9.19E-02 7 ATE-02 83.57 79.7 771 69.47 65.14 64.68 66.76 74,28 78.46 82.28 88.16 92.84 95.89 101.8 108.6 115.1 116.8 121 123.7 126.7 125.3 132.6 132.3 134.3 131.9 133.7 133.3 131.3 129.5 127.1 124.1 124.2 125 120.7 120.2 SA 10.97 8.962 6.696 6.419 6.974 90.14 8.123 6.116 5.294 193 3346 3458 3551 3585 3684 3766 3815 4101 4223 4215 4281 4262 4273 4310 4318 4356 4331 4346 4311 4343 4290 4337 4316 4303 4273 4289 4335 4336 4331 4322 4297 4329 4366 4348 4364 NAcorr 701.3 716.7 531.7 518.3 538.4 1216 631.7 591.1 562 3.411 3.347 3.284 3.024 2.851 2.799 2.819 2.971 3.058 3.176 3.36 3.536 3.67 3.887 4.159 4,404 4.545 4.768 4.945 5.15 5.215 5.57 5.67 5.867 5.947 6.107 6.22 6.268 6.351 6.392 6.413 6.531 6.65 6.643 6.732 VAcorr 0.1656 0.1414 0.1107 0.1092 0.1356 3.022 0.2676 0.2345 0.2196 129.2 128 127.5 121.6 119 120.4 123.6 132.4 138 143.1 150.6 156.7 161.5 169.1 178.1 186.6 190.3 197.2 202.1 208.2 209.3 220 222.4 227.4 228.6 233.5 236.9 237.9 239.9 240.6 240.6 244.4 248.2 247.6 250.1 SAcorr li 9,288 7.326 7.239 7.998 94.39 13.13 11.3 10.63 94 103 112 130 139 152 161 170 183 192 201 213 222 231 244 253 262 271 284 293 302 311 321 334 347 9/10/94 Time(min) 1 5 10 14 19 23 28 32 41 50 63 72 81 93 102 111 120 133 142 373.5 375.4 388.4 375.9 373.2 375.5 356.7 365.6 427.3 331 340.2 452.6 354.3 428 486.4 1331 4321 1.05E+04 2.19E+04 2.76E+04 3.08E+04 3.23E+04 3.27E+04 3.25E+04 3.17E+04 NA 2400 1938 1876 1884 1797 1796 1748 1640 1621 1655 3558 1585 1600 1520 1494 1476 1576 1601 1419 8.38E-02 7,89E-02 0.1012 8.29E-02 9.31E-02 0.1109 0.109 0.1171 0.2272 0.1593 0.1992 0.3935 0.3604 0.4745 0.6706 0.7743 0.821 1.163 3.272 6.379 10.37 15.06 20.49 28.01 36.21 VA 0.3863 0.305 0.2642 0.3699 0.2706 0.2573 0.2439 0.27 0.2676 0.2931 10.39 0.2362 0.2306 0.2252 0.2519 0.3714 0.4209 0.3633 0.3044 5.499 5.36 6.237 5.647 6.059 6.87 6.875 7.362 12 9.038 10.68 19.19 16.5 20 25,28 28,99 39.41 82.74 251.9 436 636.1 845.3 1056 1321 1578 SA 27.03 22.16 20.62 23.55 20.38 19.7 19.05 19.2 18.89 19.94 314.1 17.9 17.94 17.46 18.4 21.7 23.86 23.19 20.78 194 562.2 576 603.8 614.2 622.3 638.5 629 648.4 725.4 637 655.4 781.4 693.1 780.8 874.5 1813 5079 1.19E+04 2.45E+04 3. 11E+04 3.52E+04 3.77E+04 3.91E+04 4.02E+04 4.09E+04 NAcorr 2410 1978 1953 1993 1940 1966 1952 1869 1906 2000 4074 2155 2232 2218 2241 2271 2420 2514 2373 0.2328 0.2312 0.2575 0.2446 0.2577 0.2795 0.2814 0.2942 0.4109 0.3476 0.3932 0.6007 0.5794 0.7114 0.9482 1.093 1.192 1.587 3.801 7.057 11.3 16.39 22.49 31.29 41.37 VAcorr 0.388 0.3113 0.2748 0.3874 0.293 0.2833 0.2741 0.3047 0.3111 0.3461 10.84 0.69 0.7276 0.7313 0.7653 0.8983 0.9622 0.9169 0.8664 11.07 11.11 12,23 11.97 12.56 13.61 13.82 14.54 19.53 16.81 18.73 27.86 25,68 29.91 36.7 41,93 54.49 100.9 278 472.5 687.9 918.8 1163 1485 1820 SAcorr 27.13 22.57 21.35 24.65 21.81 21.39 21.04 21.46 21.73 23.38 329.9 34,23 35.92 36.1 37.56 41.55 44.45 44,58 42.72 195 151 1425 0.2926 21.15 2417 0.8633 43.66 160 1438 0.4023 25.36 2469 0.9851 48.55 173 1424 0.4171 27.44 2506 1.016 51.61 182 1395 0.5064 31.35 2523 1.118 56.31 191 1413 0.6272 36.99 2575 1.256 62.86 200 1368 0.8099 43.8 2571 1.462 70.86 211 1350 1.086 54.03 2605 1.778 82.98 220 1391 1.387 64.15 2691 2.125 95.13 233 2243 1.986 81.85 3712 2.83 117.2 242 4778 2.493 101.9 6587 3.452 141.8 251 1.01E+04 3.118 138.3 1.25E+04 4.237 184.8 260 1.78E+04 4 209.6 2. 11E+04 5.335 265.5 273 2.83E+04 6.016 383.7 3.33E+04 7.699 457.1 282 3.29E+04 8.27 537.9 3.90E+04 10.21 626 291 3.57E+04 12 735.4 4,29E+04 14.27 $42.2 299 3.68E+04 16.18 924.3 4,.50E+04 18.83 1052 313 3.68E+04 23.38 1209 4.65E+04 27.02 1387 323 3.63E+04 29.74 1433 4.72E+04 34.45 1659 332 3.55E+04 34.22 1574 4.74E+04 40.11 1851 34] 3.46E+04 38.12 1685 4.75E+04 45.45 2023 10/10/94 Time(min) NB VB SB NBcorr VBeorr SBeorr 1 3425 0.4668 37.88 3438 0.4682 37.99 10 3436 0.4636 37.73 3564 0.4773 38.86 23 3877 0.5371 43.32 4175 0.5693 45.97 32 3912 0.5333 43.56 4342 0.58 47.4 41 3879 0.5386 43.32 4438 0.5995 48.33 50 3843 0.5306 42.9 4530 0.6059 49.07 59 3723 0.5169 41.86 4534 0.6061 49.17 72 3656 0.5091 41.15 4639 0.6179 50.06 83 3517 0.5083 40.61 4641 0.6333 50.83 92 3402 0.4746 38.53 4637 0.6124 49.8 101 3361 0.4922 39.03 4706 0.6431 51.35 110 3272 0.473 37.93 4721 0.6365 51.26 119 3207 0.4719 37.66 4759 0.6479 52 132 3138 0.4743 37.68 4833 0.6685 53.46 141 3029 0.4566 36.29 4819 0.6629 53.03 150 2953 0.4656 36.46 4834 0.684 54.16 159 2879 0.4588 35.97 4848 0.6893 54.61 173 2817 0.4639 36.11 4918 0.7132 56.22 182 2821 0.4896 37.66 5002 0.7514 58.72 19] 3422 0.6189 47.02 5692 0.8952 69.17 201 3339 0.6196 46.98 5712 0.9137 70.46 210 3332 0.6652 49.5 5794 0.9763 74,21 219 3230 0.7035 51.07 5778 1.033 77.06 233 3167 0.8029 56.01 5839 1.163 84.09 242 250 259 273 282 291 299 314 325 334 343 352 361 11/1/94 Time(min) 1 10 23 32 41 50 63 72 85 94 103 112 121 130 143 152 161 170 179 192 203 212 221 230 243 252 261 270 283 292 301 3131 3126 3068 2975 2954 2828 2838 2632 2568 2434 2411 2517 2434 NA 991.9 956.2 937.7 899.5 900.5 904.9 932.1 929.9 911.1 887.1 926.2 880 874.5 917.7 860.3 889.6 842.6 789.5 7771 743.4 729.5 749.4 689.2 637.8 700.4 648.9 627.1 631.1 609.7 609.3 595.9 0.8963 1.037 1.205 1.54 1.943 2.342 2.799 3.459 4.182 4.588 5.076 5.672 5.916 VA 0.1526 0.1422 0.1316 0.1358 0.1289 0.1346 0.1335 0.1397 0.1482 0.134 0.1519 0.1432 0.1436 0.153 0.1458 0.1544 0.1473 0.1487 0.1462 0.1482 0.1598 0.3011 0.1662 0.1561 0.1972 0.2026 0.2149 0.229 0.2675 0.3032 0.3469 60.53 67.33 74.81 88.58 103.8 117 132.6 149.7 168.2 174.8 185.5 201 203.3 SA 11.61 10.9 10.43 10.46 10.18 10.46 10.61 10.8 11.26 10.51 11.33 10.94 10.87 11.49 11.06 11.64 11.1 10.93 10.87 10.76 11.19 15.41 11.43 10.8 13.09 13.11 13.62 14.34 15.92 17.4 19.03 196 5879 5939 5952 5969 6021 5970 6051 5989 6049 6023 6117 6355 6406 NAcorr 995.7 993.7 1021 1013 1045 1080 1152 1181 1204 1208 1277 1259 1281 1352 1334 1390 1368 1338 1349 1345 1356 1397 1355 1321 1409 1373 1366 1385 1384 1398 1400 1.279 1.442 1.641 2.036 2.492 2.96 3.495 4.346 5.272 5.885 6.623 7.532 8.125 VAcorr 0.1531 0.1469 0.1416 0.1495 0.1462 0.1556 0.16 0.1699 0.1842 0.1738 0.1958 0.191 0.1952 0.2089 0.208 0.2205 0.2177 0.2231 0.2245 0.2326 0.2495 0.4006 0.2702 0.2646 0.3132 0.3239 0.3419 0,3624 0.4114 0.4559 0.5092 90.08 98.31 107.6 124.6 142.5 159.1 178.2 203.4 229.9 244.3 263.9 290.3 304.5 SAcorr 11.64 11.25 11.19 11.51 11.5 12.08 12.65 13.13 14.02 13.57 14.68 14.59 14.81 15,74 15.76 16.63 16.39 16.51 16.74 17.05 17.83 22.5 18.82 18.48 21.24 21.58 22.44 23.52 25.69 27.62 29.76 197 312 591.6 0.4042 21.14 1413 0.5811 32.58 321 570.8 0.4453 22.46 1408 0.6359 34.55 330 573.5 0.5278 25.28 1426 0.7354 38.13 343 547.4 0.6064 27.58 1424 0.8431 41,71 352 544.8 0.6821 29.84 1440 0.9475 45.13 361 528.1 0.7489 31.55 1441 1.042 47.97 370 514.4 0.832 33.68 1446 1.159 51.43 Table B.8. Time-dependent aerosol particle concentrations, volume concentrations, and surface area concentrations for 1,2,4-trimethylbenzene 1994 experiments. NA, NB = particle number concentration not corrected for particle losses to walls (em~3) VA, VB = volume concentration not corrected for particle losses to walls (um3 cm-3) SA, SB = surface area concentration not corrected for particle losses to walls (um2 cm-3) NAcorr, NBeorr = particle number concentration corrected for particle losses (cm73) VAcorr, VBcorr = volume concentration corrected for particle losses (um3 em-3) SAcorr, SBcorr = surface area concentration corrected for particle losses (t1m2 cm-3) 8/27/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 5224 1.05 72.96 5224 1.05 72.96 12 4614 0.8921 62,59 4825 0.9305 65.11 21 4292 0.7964 56.76 4646 0.8587 60.91 30 4207 0.7529 54.31 4698 0.8377 60 39 4033 0.7242 52.21 4656 0.8304 59,38 53 3956 0.7213 52.21 4757 0.8556 61.35 61 3949 0.7409 53.68 4839 0.8915 63.93 70 3968 0.8519 59.52 4974 1.026 71.33 83 4040 1.047 70.9 5198 1.261 85.26 92 2722 0.3251 18.65 4075 0.5616 34.39 110 1982 1.784 86.79 3784 2.097 106.4 119 4450 5.61 241 6402 6.102 268.3 128 5855 9.202 339.4 8079 10.1 381.5 137 8204 11.04 396.4 1.08E+04 12.6 461.1 146 1.01E+04 8.785 364.1 1.31E+04 10.92 448.9 155 1.14E+04 9.056 425.8 1.48E+04 11.54 525.3 164 1,.19E+04 14.42 613 1.57E+04 17.43 733.9 174 5147 10.04 372.8 9132 13.48 509.3 183 1.37E+04 29.46 1074 1.84E+04 34.46 1265 192 1.29E+04 30.76 1089 1.81E+04 37.52 1340 198 9/4/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 3522 0.7756 52.14 3522 0.7756 52.14 5 3456 0.7579 50.63 3518 0.7706 51.43 9 3400 0.7375 49.67 3511 0.76 51.09 14 3169 0.696 46.48 3337 0.7301 48.63 18 3043 0.6208 42.62 3255 0.6632 45.31 22 2973 0.5988 41.22 3228 0.649 44,43 27 2908 0.5893 © 40.44 3216 0.6494 44.28 3i 2866 0.5661 39.35 3215 0.6336 43.68 40 2834 0.5464 38.43 3273 0.6299 43.83 49 2722 0.5363 37.74 3248 0.6353 44.19 63 2744 0.6217 42.43 3393 0.7464 50.57 71 2809 0.7762 51.17 3524 0.9192 60.45 80 2871 1.15 69.08 3655 1.322 80.01 95 2956 2.8 132.9 3874 3.104 149.9 104 3976 5.636 224.4 5062 6.148 249.5 112 1.04E+04 8.681 325.4 1.20E+04 9.591 364.8 121 2.34E+04 9.065 465.6 2.58E+04 10.49 524.8 130 3.34E+04 18.4 968.2 3.67E+04 20.31 1051 139 3.72E+04 38.56 1707 4.17E+04 41.65 1841 153 3.72E+04 63.27 2449 4.38E+04 70.44 2736 161 3.53E+04 73.1 2689 4.34E+04 83.68 3095 170 3.49E+04 81.81 2912 4.47E+04 96.9 3473 179 3.64E+04 90.9 3186 4.81E+04 111.4 3931 184 3.49E+04 89.94 3128 4.77E+04 113.5 3975 188 3.37E+04 88.06 3052 4.73E+04 114 3979 192 3,27E+04 86.65 2994 4.71E+04 115 4000 197 3, 16E+04 84.9 2922 4.70E+04 116.1 4026 201 3.05E+04 82.7 2840 4.67E+04 116.2 4019 207 2.88E+04 78.93 2702 4,60E+04 115.8 3991 211 2.75E+04 76.27 2605 4,55E+04 115.2 3965 216 2.64E+04 73.63 2512 4,52E+04 115.2 3957 220 2.54E+04 71.25 2428 4.49E+04 114.8 3939 225 2.47E+04 69.37 2364 4,.50E+04 115.4 3956 229 2.35E+04 66.19 2255 4,44E+04 114 3908 233 2.24E+04 63.26 2153 4,39E+04 112.9 3865 238 2.14E+04 60.83 2068 4.36E+04 112.6 3851 242 2.05E+04 57.98 1973 4.32E+04 111.4 3810 247 1.96E+04 55,36 1885 4.29E+04 110.7 3786 251 1.87E+04 52.99 1805 4,.25B+04 109.8 3755 256 1.78E+04 50.23 1714 4,22E+04 108.8 3722 260 1.69E+04 47.99 1635 4,18E+04 107.9 3688 264 1.63E+04 46,21 1576 4.16E+04 107.4 3671 269 1.55E+04 43.73 1492 4.12E+04 106.5 3638 273 1.49E+04 42.03 1435 4,10E+04 106 3619 278 1.43E+04 40.21 1375 4,09E+04 105.5 3606 282 1.37E+04 38.54 1317 4,.06E+04 104.9 3584 199 9/16/94 Time(min) NB VB SB NBcorr VBeorr SBeorr 0 2190 0.2822 23.08 2190 0.2822 23.08 5 2154 0.2815 22.9 2195 0.2858 23.25 9 2159 0.2823 22.98 2232 0.2901 23.61 14 2117 0.2678 22.18 2231 0.2796 23.15 18 2087 0.2752 22.36 2232 0.2904 23.62 22 2088 0.2703 22.28 2264 0.2888 23.8 27 2057 0.2678 22.13 2271 0.2902 23.98 31 2005 0.2611 21.35 2249 0.2867 23.47 40 1950 0.2556 21.02 2260 0.2882 23.72 49 1893 0.2539 20.67 2267 0.2935 23.94 62 1849 0.252 20.53 2312 0.3015 24.61 71 1810 0.26 20.82 2332 0.3167 25.46 80 1858 0.2813 22.26 2437 0.3451 27.47 93 1824 0.3108 23.96 2476 0.3858 30.03 101 1865 0.3665 27.4 2562 0.4495 34.06 110 1847 0.4742 32.98 2589 0.5687 40.42 119 1872 0.6517 41,93 2659 0.7616 50.33 133 1905 1.241 66.69 2762 1.395 77.43 141 1965 1.96 92.15 2872 2.163 105.2 150 2201 3.094 126.1 3194 3.407 143.6 159 2810 4,471 164 3933 4,993 189 173 3897 5.037 184.7 5292 6.068 226.9 181 4824 4,361 189.9 6366 5.606 239.8 190 5715 5.732 254.9 7442 7.187 313.6 201 5829 7.81 322.7 7804 9.637 396.1 210 5832 9.701 378.6 8033 11.95 467.9 219 5734 11.77 433.6 8189 14.6 543.8 232 5060 12.95 450.6 7909 16.85 597.4 241 4754 12.89 442.3 7877 17.6 616 246 4496 12.58 428.2 7764 17.73 616.4 250 4200 12.02 407.1 7579 17.52 606.6 255 4151 11.93 403.6 7667 17.85 617 259 3945 11.47 387.1 7566 17.72 611.3 263 3826 11.16 376.4 7549 17.73 611 268 3647 10.68 359.8 7493 17.63 607 272 3607 10.61 357.4 7549 17.86 614.5 277 3412 10.12 340.4 7470 17.74 609.5 281 3335 9.91 333.2 7484 17.81 611.6 286 3143 9.306 313.1 7398 17.54 602.5 290 3126 9.276 312.1 7466 17.78 610.2 294 3066 9.132 307 7490 17.9 613.8 299 2950 8.752 294.6 7473 17.83 611.6 303 2679 7.974 268.4 7275 17.28 592.9 308 2565 7,601 256.4 7248 17.18 589.8 314 2491 7.401 249.6 7274 17.3 593.3 200 318 2456 7.234 244.6 7306 17.33 595.1 323 2414 7.2 242.4 7345 17.56 601.3 327 2317 6.844 231.2 7311 17.39 596.5 331 2244 6.566 222.4 7298 17.3 593.9 336 2238 6.576 222.6 7366 17.54 601.7 340 2128 6.219 211 7313 17.36 595.9 345 2066 6.075 205.7 7320 17.43 597.6 349 2056 6.048 204.8 7365 17.57 602.2 353 2001 5.865 198.7 7364 17.55 601.7 358 1926 5.69 192.4 7354 17.58 601.9 362 1870 5.507 186.6 7347 17.55 601.2 367 1824 5.348 181.4 7362 17.58 602.2 371 1811 5.322 180.5 7398 17.7 606.2 375 1763 5.198 176.1 7397 17.73 606.6 380 1691 4,932 167.6 7381 17.63 603.8 384 1647 4.819 163.7 7381 17.65 604.4 389 1602 4.683 159.1 7389 17.68 605.2 393 1573 4.622 156.9 7402 17.75 607.2 9/21/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 1673 0.1966 16.28 1673 0.1966 16.28 5 1488 0.1793 14.78 1517 0.1821 15.02 9 1529 0.1797 14.86 1583 0.1849 15.28 14 1407 0.1578 13.44 1489 0.1654 14.08 18 1444 0.1595 13.49 1549 0.1691 14.31 22 1400 0.1521 13.06 1527 0.1638 14.04 27 1328 0.1431 12.39 1483 0.1569 13.57 31 1353 0.1466 12.58 1529 0.1624 13.92 40 1284 0.1422 12.2 1506 0.1621 13.9 54 1228 0.142 11.99 1518 0.1682 14.23 63 1242 0.1418 12.21 1574 0.172 14.79 72 1211 0.1503 12.76 1582 0.1844 15.68 84 1325 0.1944 15.81 1746 0.2348 19,24 93 1407 0.2417 18.99 1865 0.2881 22.89 102 1357 0.1653 13 1892 0.2173 17.34 111 1132 0.3981 25.1 1729 0.4606 30.11 124 1438 0.8143 45.8 2083 0.9033 52.27 133 1462 1.321 64.46 2146 1.447 72.67 142 1508 2.007 86.01 2245 2.198 97.02 151 1900 2.988 113.4 2727 3.308 129.2 160 2931 4.239 150.9 3906 4.793 174.8 173 4150 3.331 141 5367 4.236 177.1 182 4747 3.445 165.9 6113 4.48 207.5 192 5283 6.286 267.5 6841 7.564 319.1 201 5403 9.114 351.5 7170 10.78 417.7 210 5187 10.99 399 T195 13.24 485.3 201 215 5057 11.48 409.4 7205 14.1 508.5 219 3100 6.627 240.3 5314 9.411 345.2 224 960.8 1.819 68.98 3200 4.653 175.6 232 3166 8.62 295.5 5564 11.93 418 236 3840 10.57 361 6337 14.18 493.3 241 3687 10.13 346.2 6302 14.1 490.3 245 3501 9.654 329.9 6205 13.89 483 250 3306 9.128 312.4 6116 13.68 476 254 2447 7.081 2393 5322 11.84 409.6 258 3012 8.463 288.8 5965 13.46 466.9 263 2902 8.136 278.3 5948 13.41 465.7 267 2701 7.494 257.3 5816 12.98 451.6 272 1626 4.82 162.6 4797 10.48 362.6 276 1359 3.59 125 4563 9.341 328.2 281 2369 6.557 225.8 5648 12.53 436.5 285 1470 3.72 131.8 4783 9.788 345.7 289 1413 3.718 130.7 4761 9.881 347.8 294 1953 5.74 195.3 5365 12.1 419 298 2150 6.004 207.2 5617 12.52 436.2 303 2070 5.733 198.4 5603 12.44 433.8 307 1649 4.862 165 5226 11.7 404.8 311 1973 5.502 190.1 5600 12.49 434.8 316 1909 5.382 185.7 5597 12.55 436.4 320 1839 5.241 180.3 5575 12.54 435.7 325 1802 5.107 175.9 5596 12.58 437 329 1754 4.932 170.3 5592 12.53 435.7 334 1729 4.833 167.2 5622 12.59 438 338 1686 4.739 163.8 5622 12.62 438.8 345 1601 4,502 155.6 5608 12.59 437.5 350 1579 4.45 153.8 5636 12.68 440.6 354 1596 4,565 157 5695 12.91 447.8 359 1494 4.214 145.7 5641 12.7 441.2 363 1482 4.211 145.2 5667 12.81 444.4 367 1065 2.977 103.4 5277 11.65 405.2 372 1393 3.916 135.5 5649 12.72 441.6 376 1343 3.815 131.6 5633 12.71 441.1 381 1303 3.672 127 5635 12.69 440.5 385 1287 3.615 125.2 5652 12.72 441.8 389 1256 3.528 122.1 5653 12.73 441.8 10/6/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 2069 0.2316 19.49 2069 0.2316 19.49 4 1960 0.2342 19.02 1993 0.2372 19.27 9 1987 0.2187 18.49 2063 0.2252 19.04 13 1965 0.2209 18.38 2075 0.2303 19.17 18 1902 0.2138 17.84 2052 0.2268 18.92 22 1898 27 1867 31 1815 40 1796 49 1745 62 1645 71 1588 83 1566 92 1553 101 1570 110 1558 123 1580 132 1566 141 1550 150 1531 163 1458 172 1402 181 1314 190 1261 201 1637 210 2747 223 5902 232 8039 241 9257 250 9657 259 9663 272 8651 281 7595 286 7002 290 6597 294 6288 299 5839 308 5009 312 4562 317 4224 321 3919 326 3690 330 3477 335 3173 339 2990 343 2824 10/16/94 Side A Time(min) NA 1 3589 10 3364 23 3119 0.2148 0.2075 0.1899 0.1896 0.1866 0.1791 0.1789 0.1815 0.19 0.2279 0.2545 0.3508 0.4343 0.5737 0.8184 1.232 2.009 2.52 2.869 3.243 2.062 1.827 3.677 6.7 10.34 14.37 17.82 17.61 17.07 16.52 16 15.13 13.16 12.16 11.27 10.4 9.766 9.233 8.389 7.992 7.592 VA 0.5183 0.4578 0.4298 17.82 17.37 16.47 16.29 15.99 15.43 15.1 15.41 16 18.35 19.98 25.49 29.9 36.43 46.55 61.3 84.93 97,24 103.6 108.4 77.58 104.5 198.2 324 450.2 573.2 652.7 626.6 600.3 577 557.5 524.8 456 420.7 390.1 361.3 339.7 321.1 292.6 278.3 264.1 SA 39.89 36.36 33.96 202 2080 2089 2067 2117 2133 2125 2128 2181 2221 2285 2318 2399 2423 2443 2460 2441 2431 2399 2409 2916 4178 7625 1.00E+04 1.15E+04 1.22E+04 1.26E+04 1.21E+04 1.15E+04 1.11E+04 1.08E+04 1.07E+04 1.04E+04 9845 9511 9304 9096 8980 8852 8645 8536 8440 NAcorr 3604 3501 3425 0.2305 0.2267 0.2115 0.2168 0.2193 0.2193 0.2243 0.2336 0.2475 0.2911 0.3243 0.4327 0.5266 0.6791 0.9438 1.403 2.245 2.869 3.36 3.99 2.976 2.855 4.81 8.033 12.05 16.72 21.47 22.29 22.31 22,21 22.13 21.77 20.61 19.94 19.43 18.85 18.54 18.25 17.68 17.5 17.3 VAcorr 0.52 0.4727 0.4633 19.14 18.97 18.29 18.6 18.77 18.86 18.98 19,87 20.9 23.72 25.86 32.23 37.34 44.69 55.9 72.91 99,26 115.8 127.3 140.6 115.3 147.2 246.2 381.1 522.7 669.7 795.4 804.3 7197.2 788.9 783.9 768.6 726.7 702.5 684.7 665.3 654.6 644.3 625.2 618 610.5 SAcorr 40.02 37.53 36.57 32 41 50 62 71 80 93 102 111 124 133 142 151 160 170 179 184 188 193 197 201 206 210 215 219 224 228 233 237 242 246 251 255 259 264 268 273 277 282 286 291 295 299 2954 2945 2257 2165 2084 1976 2127 2186 2158 2292 2243 2261 1757 1646 1513 1309 1197 1069 939.9 851.9 816.7 869 TALT 710.8 773.3 651.8 653.1 611 625.4 628.1 636.5 624.3 587.5 577.6 580.2 624,3 569.2 531.1 693.4 518.4 502.1 584.6 641.2 0.406 0.4325 0.3325 0.325 0.3787 0.362 0.4582 0.5763 0.7497 1.182 1.587 2.12 2.307 2.935 3.468 3.411 3.141 2.715 2.18 1.706 1.431 1.249 1.178 1.135 1.389 1.085 1.139 1.118 1.171 1.111 1.141 1.12 1.031 1.061 1.039 1.023 1.087 0.98 1.022 0.9768 0.9596 0.9729 0.9693 32.17 33.82 25.81 25.36 27.34 26.23 32.53 38.61 46.71 66.02 81.57 99.07 97.41 113 122.4 114.9 104.8 90.86 74,38 60.04 52.28 48.18 44.65 43.14 51.29 40.34 41.88 40.52 42.09 39.99 40.73 39.82 36.95 37.55 37.07 36.77 38.13 34.66 36.22 34.56 34.03 35.12 34.44 203 3370 3463 2863 2877 2865 2823 3068 3189 3223 3461 3478 3570 3142 3103 3065 2983 2914 2818 2722 2658 2644 2721 2612 2603 2683 2582 2599 2576 2606 2628 2652 2659 2637 2641 2661 2720 2682 2057 2844 2681 2680 2775 2850 0.452 0.49 0.4006 0.4059 0.4691 0.4627 0.581 0.7143 0.9071 1.382 1.831 2.429 2.701 3.451 4.185 4.343 4.19 3.846 3.39 2.963 2.725 2.578 2.533 2.522 2.806 2.533 2.615 2.627 2.709 2.685 2.744 2.76 2.698 2.756 2.769 2.781 2.883 2.803 2.88 2.862 2.878 2.918 2.942 35.73 38.3 31.07 31.6 34.28 33.88 41.52 48.55 57.81 79.41 97,12 117.6 119.4 139.7 156.1 155.8 149.5 138.2 124.3 111.5 105 102.2 99.64 99.27 108.6 98.71 101.2 101 103.6 102.8 104.5 104.9 102.9 104.5 105.2 105.8 108.5 105.9 108.7 107.9 108.5 110.5 110.7 204 10/16/94 Side B Time(min) NB VB SB NBeorr VBeorr SBeorr 1 1765 0.2585 20.04 1771 0.2593 20.1 5 1746 0.2469 19.53 1779 0.2507 19.83 10 1663 0.2262 18.26 1728 0.2333 18.83 14 1697 0.237 18.89 1788 0.247 19.7 19 1646 0.2281 18.27 1768 0.2414 19.35 23 1632 0.227 18.09 1779 0.2431 19.39 27 1610 0.2305 18.12 1781 0.2494 19.64 32 1576 0.218 17.54 1776 0.2401 19,33 36 1526 0.2196 17.45 1750 0.2444 19.44 Al 1476 0.2184 17.01 1727 0.2467 19.27 45 1576 0.2278 17.97 1850 0.2588 20.45 50 1683 0.2513 19.59 1987 0.2862 22.37 58 1682 0.2589 19.97 2036 0.3003 23.23 62 1675 0.2651 20.26 2052 0.3099 23.77 71 1603 0.2645 20.39 2030 0.3163 24,43 80 1623 0.3144 23.12 2097 0.3742 27.75 93 1634 0.4152 28,7 2170 0.4894 34,3 102 1704 0.5946 37.93 2280 0.6829 44,39 1il 1728 0.8759 50.37 2344 0.9856 58.02 120 1691 1.238 63.94 2349 1.381 73.23 133 1744 2.23 97.26 2479 2.467 110.6 142 1838 3.22 124.8 2651 3.585 143.1 15i 2896 4.953 175.6 3866 5.571 202.9 160 4880 5.17 183.6 6107 6.12 222.1 170 8528 3.624 174.1 1.01E+04 4.847 222.6 179 1.13E+04 4.764 261.6 1,33E+04 6.142 317.6 193 1.40E+04 11.45 539.5 1.66E+04 13.31 617.8 201 1.45E+04 17.37 739.1 1.75E+04 19.82 840.7 210 1.44E+04 23.24 912.1 1.80E+04 26.72 1052 215 1.43E+04 25.92 984.5 1.82E+04 30.15 1152 219 1.38E+04 28.19 1038 1,80E+04 33.11 1229 224 1.33E+04 29.62 1067 1.78E+04 35.48 1290 228 1.29E+04 30.3 1076 1.77E+04 36.94 1326 233 1.23E+04 30.3 1064 1.75E+04 37.96 1348 10/18/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 1 3026 0.3838 31.39 3038 0.385 31.49 5 2919 0.3495 29,27 2976 0.3551 29.74 10 2926 0.3515 29,54 3039 0.3624 30.47 14 2937 0.3523 29.6 3095 0.3676 30.89 19 2881 0.3524 29.29 3095 0.3731 31.04 23 2944 0.348 29.48 3204 0.373 31.6 28 2863 0.343 28.89 3178 0.3731 31.45 32 2825 0.3407 28.64 3184 0.375 31.55 205 37 2801 0.3389 28.48 3213 0.3784 31.83 41 2815 0.3458 28.99 3269 0.3895 32.7 46 2788 0.3493 28.86 3297 0.3984 33.01 50 2854 0.3571 29.7 3405 0.4106 34,22 55 2804 0.3506 29,25 3408 0.4093 34.22 59 2812 0.3529 29,42 3457 0.4159 34.75 73 2744 0.3444 28.83 3532 0.4223 35.4 91 2727 0.3969 32.01 3686 0.4947 40.22 100 2765 0.4272 34.09 3805 0.5359 43.16 113 2782 0.5412 40.63 3932 0.6687 51.11 122 2897 0.6843 48.9 4119 0.8282 60.53 131 2958 0.9423 62.19 4249 1.108 75.24 140 3468 1.394 86.29 4834 1.593 101.3 153 3455 2.245 120.7 4941 2.521 139.7 162 3384 3.168 152.8 4962 3.535 176.1 171 3352 4.401 191 5037 4.914 220.5 184 3197 6.774 252.1 5078 7.676 296.2 193 3173 8.031 278.4 5228 9.371 337.7 204 2994 8.048 266 5280 10.06 347 10/30/94 Time(min) NB VB SB NBeorr VBeorr SBeorr 0 3493 0.458 36.7 3493 0.458 36.7 9 3284 0.4178 33.84 3402 0.4299 34.82 23 3131 0.3763 31.41 3429 0.405 33.79 32 3031 0.3702 30.82 3437 0.409 34.06 41 2968 0.3618 30.38 3478 0.4104 34.46 50 2878 0.3561 29.64 3490 0.4143 34.55 63 2810 0.3571 29.68 3563 0.4292 35.77 72 2824 0.3768 30.98 3668 0.4589 37.89 81 2769 0.3908 31.66 3701 0.4833 39.42 93 2735 0.446 35.05 3776 0.5541 44.02 102 2833 0.5429 41.1 3950 0.6644 51.06 111 2854 0.6512 46.94 4042 0.7886 58.02 120 2878 0.8217 55.58 4135 0.9793 67.97 129 2910 1.017 65.36 4234 1.199 79.3 142 2905 1.59 89.96 4327 1.827 106.9 151 2851 2,147 110.4 4346 2.443 130.2 160 2930 2.951 138.9 4506 3.334 162.8 173 3443 5.434 222.6 5171 6.052 256 182 3289 6.77] 255.4 5159 7.685 299.9 191 3247 8.062 286.4 5281 9,387 345.3 206 2677 8.266 271.8 5002 10.5 360.5 211 2519 7.158 253.9 4936 10.29 352.2 215 2169 6.423 212.2 4647 9.157 316.8 220 1912 5.205 175.8 4453 8.132 286.7 224 1683 4.168 145.3 4264 7211 260 228 233 237 242 246 251 255 260 264 268 273 277 282 286 291 295 299 304 308 313 317 322 1549 1458 1421 1362 1339 1356 1357 1334 1330 1300 1310 1297 1256 1269 1215 1198 1185 1160 1144 1110 1069 1049 3.525 3.026 2.951 2.856 2.897 3.084 3.215 3.322 3.51 3.562 3.715 3.818 3.826 4.003 3.886 3.836 3.948 3.88 3.921 3.85 3.773 3.712 126.5 112.6 110.8 107.1 107.8 113.2 116.7 118.8 123.3 123.9 127.8 130 128.9 133.7 129.1] 127.4 129.8 127.3 127.7 124.9 121.8 119.8 206 4164 411i 4103 4078 4083 4137 4167 4183 4212 4213 4266 4287 4289 4338 4328 4345 4367 4385 4404 4413 4406 4427 6.658 6.246 6.235 6.215 6.32 6.591 6.795 7.273 7.414 7.687 7.89 8.029 8.316 8.335 8.393 8.619 8.691 8.848 8.921 8.957 9.037 244.4 233.5 234 233.1 236.1 244.6 250.7 256.2 263.7 267.3 275.3 280.9 284.2 292.7 292.6 294.4 300.5 302.6 306.8 308.7 309.2 311.7 207 APPENDIX C Mass Spectral Library of Standards of Species Identified in Secondary Organic Aerosol Table C.1. Mass spectral data of standards identified in SOA. #1: BENZOIC ACID Modified:scaled Entry Number 1 from C:A\DATABASE\hjf.1 CAS 000065-85-0 Melting Point -300 Boiling Point -300 Retention Index 69.239 Mol Formula C7TH602 Mol! Weight 122.037 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 57.00 39.95 57.00 54.95 40.00 66.05 156.00 27.00 240.00 40.90 8.00 56.00 3.00 67.00 16.00 28.90 24.00 41.95 10.00 57.00 5.00 67.95 7.00 30.90 5.00 44.90 112.00 58.00 1,00 70.05 2.00 32.85 5.00 46.90 120.00 59.05 1.00 71.00 2.00 34.40 0.00 47.90 14.00 59.95 25.00 71.95 12.00 34.90 2.00 48.90 133.00 60.95 75.00 72.90 136.00 35.90 27.00 49.90 1391.00 61.95 61.00 73.95 519.00 36.95 199.00 50.90 2774.00 62.95 90.00 74.95 280.00 37.95, 380.00 52.05 461.00 64.00 31.00 76.05 528,00 38.90 483.00 54.00 8.00 65.00 207.00 77.05 6775.00 m/z abund. m/z abund. m/z abund. m/z abund. 78.05 607.00 92.05 17.00 101.95 2.00 113.95 0.00 79.05 33.00 93.00 42.00 103.00 7.00 114.65 0.00 79.95 2.00 94.05 240.00 105.05 9999.00 115.00 1.00 81.05 2.00 95.05 18.00 106.05 785.00 115.80 0.00 82.10 3.00 96.05 3.00 107.05 50.00 115.90 0.00 82.95 2.00 96.90 1.00 108.00 2.00 116.05 0.00 85.05 5.00 97.05 2.00 109.00 0.00 116.55 0.00 86.95 5.00 98.00 0.00 110.00 2.00 116.85 1.00 88.95 2.00 99.00 1.00 111.00 1.00 118.10 1.00 89.95 2.00 99.20 1.00 112.20 1.00 119.05 6.00 91.05 7.00 100.95 3.00 113.00 0.00 120.00 0.00 m/z abund. m/z abund. m/z abund. m/z abund. 122.05 9226.00 134.10 0.00 142.95 0.00 153.00 0.00 123.05 723.00 135.05 124.05 66.00 136.00 125.05 5.00 137.05 126.05 1.00 137.20 127.05 1.00 139.25 128.00 1.00 140.00 129.00 1.00 140,80 129.90 0.00 141.05 132.00 0.00 141.30 133.05 0.00 142.20 m/z abund. m/z 163.80 0.00 184.20 165.05 1.00 185.30 165.45 0.00 185.95 167.70 0.00 186.20 167.95 0.00 189.20 169.00 1.00 190.70 175.20 0.00 191.05 180.05 0.00 192.95 180.45 0.00 201.20 180.95 1.00 207.00 183.05 0.00 211.95 #2: 2,4-PENTANEDIONE Modified: scaled Entry Number 2 CAS 000123-54-6 Melting Point -300 Boiling Point -300 Retention Index 28.149 Mol Formula CSH802 Moi Weight 100.052 m/z abund. m/z 25.90 127.00 36.90 27.05 485.00 37.95 28.90 431.00 39.00 29.95 18.00 39.90 30.90 260.00 40.95 32.85 3.00 41.95 33.40 0.06 43.05 33.60 0.00 44,90 33.85 3.00 46.90 34.85 1.00 47,90 35.90 10.00 48.90 72.00 586.00 78.00 73.00 28.00 79.10 2.00 3.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 abund. 59.00 108.00 441.00 74.00 523.00 570.00 9999.00 5.00 1.00 2.00 6.00 2.00 2.00 208 143.95 144.20 145.00 145.25 145.95 147.95 150.05 150.95 151.20 152.10 m/z 214.20 220.05 from C:\DATABASE\hjf.] m/z 49,95 50.90 51.95 52.95 54.00 55.00 55.95 57.00 58.00 59.05 60.00 89.10 89.30 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 abund. 0.00 1.00 abund. 32.00 28.00 11.00 86.00 17.00 169.00 13.00 77.00 354.00 13.00 6.00 1.00 0.00 153.45 153.85 154.05 155.10 157.45 158.20 161.05 162.05 162.70 163.10 m/z m/z 60.95 62.00 62.95 63.90 64.95 65.95 67.00 68.00 68.90 69.95 70.95 94.05 94.15 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 abund. abund. 10.00 9.00 7.00 3.00 4,00 11.00 43.00 14.00 117.00 7.00 10.00 0.00 1.00 209 74,00 2.00 79.85 0.00 90.00 0.00 94.30 0.00 74.40 0.00 80.35 1.00 91.05 2.00 94.60 0.00 74.85 0.00 81.00 2.00 91.85 0.00 95.15 1.00 75.10 0.00 81.95 6.00 92.10 1.00 95.40 0.00 75.40 0.00 83.95 58.00 93.05 2.00 96.00 2.00 75.80 1.00 85.00 4528.00 93.55 0.00 97,95 1.00 76.05 1.00 86.00 198.00 93.65 0.00 98.05 2.00 76.15 0.00 87.00 22.00 93.80 0.00 98.15 0.00 76.95 3.00 87.95 2.00 93.90 1.00 98.35 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 100.00 3565.00 106.15 0.00 111.15 0.00 121.00 0.00 101.00 215.00 107.35 0.00 113.05 0.00 121.95 1.00 102.05 20.00 107.65 0.00 113.30 0.00 122.15 2.00 102.80 1.00 108.05 0.00 114.05 1.00 122.40 0.00 103.15 2.00 108.30 0.00 114.90 0.00 122.90 1.00 104.05 1.00 108.80 0.00 115.20 1.00 123.40 0.00 105.00 2.00 108.90 0.00 116.65 0.00 123.65 0.00 105.75 0.00 109.05 0.00 117.05 1.00 123.95 0.00 105.80 0.00 109.55 0.00 117.30 0.00 125.30 0.00 105.90 0.00 109.95 0.00 119.00 3.00 125.85 0.00 106.05 0.00 110.75 0.00 120.15 0.00 126.15 0.00 m/z abund. m/z abund. m/z abund, m/z abund. 133.20 0.00 147.20 0.00 164.80 0.00 183.80 0.00 133.45 0.00 149.30 0.00 165.15 1.00 191.20 0.00 134.45 0.00 149.65 0.00 167.10 0.00 200.55 0.00 136.45 0.00 151.00 1.00 169.00 2.00 205.05 0.00 137.05 0.00 152.45 0.00 170.45 0.00 207.00 0.00 142.20 0.00 153.30 0.00 172.30 0.00 207.20 0.00 142.95 0.00 162.20 0.00 173.45 0.00 213.05 0.00 143.05 0.00 162.80 0.00 176.20 0.00 214.00 0.00 143.20 0.00 163.00 2.00 177.05 0.00 219.00 2.00 146.20 0.00 163.85 0.00 181.00 0.00 219.80 0.00 147.00 1.00 164.00 0.00 181.25 0.00 237.30 0.00 #3: 5-METHYL-3-HEXEN-2-ONE Modified: scaled Entry Number 3 from C:\DATABASE\hjfl CAS 005 166-53-0 Melting Point -300 Boiling Point -300 Retention Index 39.42 Mol Formula C7H120 Mol Weight 112.088 m/z abund. m/z abund. m/z abund. m/z abund. 26.00 184.00 41.05 8214.00 56.05 91.00 67.05 682.00 26.90 1368.00 42.00 656.00 57.00 55.00 68.05 247.00 210 29.00 370.00 43.00 9999.00 58.00 209.00 30.00 9.00 46.95 6.00 59.00 133.00 31.05 30.00 48.90 10.00 60.00 6.00 32.90 4.00 49.95 213.00 60.90 20.00 35.90 2.00 50.90 338.00 62.00 38.00 36.90 60.00 52.00 151.00 63.00 55.00 37.90 157.00 53.05 885.00 64.00 9.00 38.90 1540.00 54.00 289.00 65.05 128.00 40.00 253.00 55.05 1312.00 66.00 46.00 m/z abund. m/z abund. m/z abund. 79.05 825.00 92.05 8.00 107.05 2.00 80.05 56.00 93.05 64.00 108.05 1.00 81.00 153.00 94.05 51.00 109.10 10.00 82.05 104.00 95.05 88.00 110.05 21.00 83.05 101.00 97.05 5399.00 111.10 141.00 83.95 7.00 98.05 339.00 112.15 4233.00 85.00 11.00 99.00 20.00 113.15 456.00 87.05 0.00 100.95 0.00 114.10 27.00 88.90 1.00 104.80 0.00 115.10 1.00 89.15 0.00 105.05 0.00 116.30 0.00 91.05 51.00 105.90 0.00 121.10 0.00 m/z abund. m/z abund. m/z abund. 151.05 0.00 153.20 1.00 157.80 0.00 175.95 0.00 220.05 0.00 229.55 0.00 #4: 2-METHYLBENZALDEHYDE Modified: scaled Entry Number 4 from CA\DATABASE\hjf.1 CAS 000529-20-4 Melting Point -300 Boiling Point -300 Retention Index 53.56 Mol Formula C8H80 Mol Weight 120.057 Miscellaneous Information Aldrich: o-tolualdehyde m/z abund. m/z abund. m/z abund. 25.90 50.00 38.90 1639.00 52.05 147.00 26.90 196.00 40.00 148.00 53.00 83.00 28,90 129.00 41.00 258.00 54.00 5.00 29,95 1.00 42.00 16.00 55.00 11.00 69.05 70.05 71.05 72.05 73.05 74.00 74.90 77.05 78.05 122.15 123.05 124.55 124.80 125.05 125.40 126.30 127.55 127.80 135.20 145.95 m/z 63.05 64.05 65.05 66.05 4138.00 626.00 336.00 17.00 4.00 12.00 4.00 226.00 27.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 1103.00 284.00 2627.00 173.00 30.90 2.00 44,95 32.90 0.00 45.80 33.10 1.00 46.90 33.80 0.00 47.95 35.90 7.00 48.90 36.90 121.00 49.90 37.90 269.00 51.00 m/z abund. m/z 76.05 65.00 87.00 77.05 143.00 88.00 78.05 26.00 89.05 79.05 6.00 90.05 80.10 1.00 91.05 $1.05 1.00 92.05 81.80 0.00 93.05 81.90 0.00 94.05 83.95 5.00 94,80 85.05 58.00 95.30 86.00 94.00 96.00 m/z abund. m/z 122.05 46.00 131.80 123.10 2.00 136.20 124.10 0.00 138.05 125.90 0.00 139.10 126.10 0.00 140.05 127.05 0.00 141.10 127.15 0.00 142.15 127.30 0.00 143.20 128.10 2.00 148.05 129.05 1.00 151.00 130.05 0.00 152.15 41.00 55.00 3.00 5.00 48.00 482.00 749.00 abund. 72.00 18.00 838.00 414.00 9999.00 1040.00 45.00 2.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 #5: 3-METHYLBENZALDEHYDE Modified: scaled Entry Number 5 CAS 000520-23-5 Melting Point -306 Boiling Point -300 Retention Index 54.228 Mol Formula C8H80 Mol Weight 120.057 Miscellaneous Information Aldrich: m-tolualdehyde m/z abund. m/z 25.90 47.00 38.95 26.95 187.00 39.95 abund. 1605.00 142.00 211 56.00 56.95 58.00 59.05 60.00 60.95 62.00 m/z 97.05 98.05 99.00 101.00 102.05 103.00 104.05 105.05 106.00 106.90 107.10 m/z 153.15 154.15 155.00 167.10 168.15 170.70 176.10 182.10 183.15 184.20 193.15 from C:\DATABASE\hjf.l m/z 54.00 55.00 0.00 1.00 1.00 81.00 136.00 163.00 432.00 abund. 4.00 12.00 3.00 5.00 16.00 10.00 2.00 22.00 2.00 0.00 0.00 abund. 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 4.00 1.00 1.00 abund. 4.00 4.00 67.00 68.00 71.00 72.00 73.00 74.00 75.05 m/z 107.90 108.55 109.10 111.55 113.05 115.05 116.10 117.10 119.05 120.05 121.05 m/z 195.20 195.95 196.20 197.20 211.20 212.25 213.70 220.30 m/z 67.05 69.80 9.00 2.00 1.00 3.00 31.00 149.00 107.00 abund. 0.00 0.00 0.00 0.00 0.00 1.00 2.00 3.00 8189.00 9115.00 768.00 abund. 0.00 0.00 1.00 0.00 3.00 0.00 0.00 0.00 abund. 5.00 0.00 212 28.90 142.00 41.00 276.00 56.20 1.00 70.40 0.00 29.95 1.00 42.05 13.00 59.00 73.00 71.95 2.00 32.95 0.00 44.90 16.00 60.00 41.00 72.95 31.00 33.30 0.00 47,95 5.00 60.90 160.00 74.05 148.00 34.40 0.00 48.90 43.00 62.00 420.00 75.05 107.00 35.05 0.00 49.90 483.00 63.05 1093.00 76.00 64.00 35.90 7.00 50.95 749.00 64.05 274.00 77.05 104.00 36.90 116.00 52.05 146.00 65.05 2612.00 78.05 19.00 37.90 259.00 53.00 89.00 66.00 169.00 79.00 4.00 m/z abund. m/z abund. m/z abund. m/z abund. 80.05 0.00 93.05 42.00 106.90 0.00 123.10 2.00 80.65 0.00 94.05 2.00 107.10 0.00 123.90 0.00 83.95 6.00 97.05 2.00 109.90 0.00 124.30 0.00 85.00 63.00 98.05 8.00 112.95 0.00 126.90 0.00 86.00 106.00 99.05 2.00 115.05 1.00 127.10 0.00 87.05 75.00 101.05 3.00 116.05 2.00 128.15 1.00 88.00 15.00 102.05 10.00 117.15 6.00 129.05 1.00 89.05 813.00 103.05 9.00 119.05 8802.00 129.80 0.00 90.05 348.00 104.05 2.00 120.05 8937.00 130.15 0.00 91.05 9999.00 105.05 16.00 121.05 821.00 132.05 0.00 92.05 993.00 106.10 1.00 122.05 50.00 133.20 0.00 m/z abund. m/z abund. m/z abund. m/z abund. 134.05 0.00 148.20 0.00 165.20 0.00 207.30 0.00 135.70 0.00 150.05 0.00 167.15 1.00 211.20 2.00 136.20 0.00 151.10 0.00 168.10 1.00 212.20 0.00 136.45 0.00 152.10 1.00 176.10 0.00 213.05 0.00 138.00 0.00 153.15 1.00 181.10 0.00 214.05 0.00 139.05 1.00 154.10 0.00 183.20 16.00 220.80 0.00 139.95 0.00 155.15 1.00 184.20 3.00 221.05 0.00 141.10 1.00 156.20 0.00 193.15 1.00 142.15 1.00 157.20 0.00 196.20 1.00 143,15 0.00 163.30 0.00 197.20 0.00 144.05 0.00 163.80 0.00 207.05 0.00 #6; 5-METHYL-2-FURANCARBOXALDEHYDE Modified: scaled Entry Number 6 from C:\DATABASE\hjf1 CAS 000620-02-0 Melting Point -300 Boiling Point -300 Retention Index 47.798 Mol Formula C6H602 Mol Weight 110.04 Miscellaneous Information Aldrich: 5-methylfurfural m/z abund. m/z abund. m/z abund. m/z abund. 25.90 26.90 27.90 28.90 29.90 30.90 32.65 33.60 35.90 36.90 37.90 74.90 75.30 76.00 76.90 78.05 79.00 80.05 $1.05 82.00 83.00 85.10 118.30 120.30 121.05 122.95 123.65 123.95 124.55 124.80 132.95 133.30 134.95 300.00 1620.00 102.00 445.00 13.00 12.00 0.00 0.00 29.00 227.00 376.00 abund. 0.00 0.00 1.00 10.00 2.00 182.00 140.00 1111.00 83.00 6.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38.90 39.90 40.90 41.90 42.95 47.90 48.90 49.90 50.90 52.00 52.95 m/z 87.15 88.85 89.90 90.10 90.95 92.00 92.90 94.05 95.00 96.05 97.05 m/z 135.05 135.20 135.45 136.45 137.05 142.95 146.95 147.20 147.95 159.05 162.00 874.00 52.00 109.00 147.00 825.00 17.00 135.00 759.00 1075.00 532.00 4187.00 abund. 0.00 0.00 0.00 0.00 1.00 1.00 4.00 5.00 79.00 4.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 #7: 3-METHYL-2(5H)-FURANONE Modified: scaled from CADATABASE\hjf.1 Entry Number CAS 022122-36-7 Melting Point ~300 Boiling Point -300 Retention Index 53.359 Mol Formuia CS5H602 Mol Weight 98.037 m/z abund, m/z abund. 213 54.00 54.90 55.90 57.00 57.90 58.90 59.90 60.90 61.90 62.90 64.00 m/z 97.90 98.40 98.65 99.10 101.00 101.40 101.65 102.10 103.95 105.05 106.05 m/z 162.30 162.55 163.95 164.20 166.05 168.20 168.45 169.20 178.80 180.80 193.80 m/z 367.00 78.00 12.00 0.00 11.00 1.00 11.00 31.00 30.00 38.00 17.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 64.95 65.90 66.90 67.95 68.90 69.90 70.95 71.95 72.90 73.90 74.80 m/z, 109.05 110.05 111.05 112.05 113.00 114.90 115.15 116.05 116.90 117.15 118.05 m/z 198.55 201.55 m/z 22.00 28.00 47.00 13.00 36.00 8.00 4.00 1.00 3.00 4.00 0.00 abund. 8313.00 9999.00 775.00 64.00 4,00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 abund. 25.90 26.90 27.90 28.90 29.90 30.90 33.00 33.90 34.85 35.90 36.90 m/z 72.65 73.00 73.55 73.95 75.65 76.30 76.95 78.00 79.00 79.95 80.95 146.80 150.00 150.85 151.80 163.95 167.95 169.00 176.00 180.80 213.95 217.05 447.00 1021.00 342.00 583.00 35.00 65.00 10.00 42.00 1.00 54.00 385.00 abund. 0.00 1.00 0.00 0.00 0.00 0.00 2.00 1.00 3.00 1.00 4.00 abund. 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 37.90 38.90 40.00 40.95 42.00 47.90 48.90 49.90 50.90 51.95 52.90 m/z 81.95 82.95 85.10 86.80 89.00 91.00 92.80 93,05 94,00 94,35 95.05 m/z 230.95 243.05 637.00 3905.00 1520.00 9999.00 530.00 25.00 112.00 461.00 382.00 202.00 727.00 abund. 2.00 6.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 abund. 0.00 0.00 #8: 5-KTHYL-2-FURALDEHYDE Modified: scaled from CADATABASE\hjf.i Entry Number CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 54.689 Mol Formula C7H802 Mol Weight 124.052 m/z abund. m/z, abund. 214 53.95 54.90 56.00 57.00 57.90 58.90 59.05 59.95 60.95 61.95 62.70 m/z 96.05 97.05 98.05 99.00 100.00 101.05 102.15 104.00 104.30 105.00 105.35 m/z m/z, 99.00 105.00 7.00 2.00 1.00 1.00 0.00 0.00 2.00 1.00 0.00 abund. 9.00 160.00 8817.00 621.00 52.00 3.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 62.90 63.00 63.90 64.95 65.90 66.95 68.00 69.00 70.00 71.05 71.95 m/z 106.05 108.15 110.00 114.95 116.80 118.15 120.05 120.90 132.80 145.20 146.10 m/z m/z 0.00 0.00 1.00 3.00 15.00 39.00 648.00 9488.00 588.00 35.00 3.00 abund. 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 215 25.90 240.00 40.90 2333.00 55.95 12.00 26.90 1265.00 41.90 161.00 57.00 56.00 28.90 921.00 46.90 11.00 57.95 6.00 29.90 18.00 48.00 6.00 58.60 0.00 30.90 62.00 48.90 55.00 59.00 0.00 31.90 19.00 49.90 456.00 59.95 11.00 35.90 20,00 50.90 895.00 60.90 74.00 36.90 261.00 51.95 547.00 61.90 143.00 37.90 606.00 52.95 2653.00 62.95 282.00 38.90 2453.00 53.95 134.00 64.00 80.00 39.95 387.00 54.90 230.00 65.05 1193.00 m/z abund. m/z abund. m/z abund. 77.00 72.00 89.95 0.00 103.20 0.00 78.00 12.00 90.30 0.00 103.80 0.00 78.95 174.00 91.00 3.00 105.05 23.00 80.05 153.00 92.00 5.00 105.95 2.00 81.05 2100.00 93.05 42.00 109.05 8116.00 82.00 116.00 95.05 4114.00 110.05 553.00 82.95 8.00 96.05 279.00 111.05 45.00 84.90 1.00 97.05 22.00 112.05 2.00 87.10 0.00 98.90 0.00 112.80 0.00 88.90 0.00 101.10 0.00 115.00 1.00 89.15 0.00 102,95 0.00 116.25 0.00 m/z abund. m/z abund. n/z abund. 127.05 5.00 147.20 0.00 219.95 0.00 128.00 0.00 148.25 0.00 128.90 0.00 151.20 0.00 131.95 0.00 156.90 0.00 132.95 0.00 158.05 0.00 134.20 0.00 163.05 0.00 136.10 0.00 175.95 0.00 137.05 2.00 201.20 0.00 138.15 0.00 203.05 0.00 142.05 0.00 205.15 1.00 145.05 0.00 214.00 0.00 #9; 1-(4-METHYLPHENYL)-ETHANONE Modified: scaled Entry Number 9 from CA\DATABASE\hjf1 CAS 000122-00-9 Melting Point -300 Boiling Point -300 Retention Index 63.429 Mol Formula C9H100 Mol Weight 134.073 Miscellaneous Information 66.05 67.05 68.00 68.90 70.00 70.95 72.05 72.95 73.95 74.95 75.95 m/z 117.25 117.80 118.05 118.95 120.05 121.05 122.00 123.05 124,05 125.05 126.05 m/z 389.00 3252.00 201.00 25.00 3.00 3.00 1.00 5.00 12.00 4.00 1.00 abund. 0.00 0.00 0.00 5.00 0.00 131.00 46.00 1864.00 9999.00 885.00 70.00 abund. Aldrich: 4'- methylacetophenone m/z abund. 25.90 22.00 26.90 134.00 28.90 5.00 35.95 1.00 36.90 37.00 37.90 114.00 38.90 876.00 39,90 69.00 40.90 196.00 42.00 40.00 42.90 764.00 m/z abund. 81.00 0.00 82.15 0.00 84.90 28.00 85.95 50.00 87.00 45.00 88.00 11.00 89.05 651.00 90.05 312.00 91.05 6980.00 92.05 585.00 93.05 20.00 m/z abund. 129.90 0.00 131.00 5.00 132.05 7.00 134.05 3730.00 135.05 377.00 136.05 23.00 137.10 1.00 138.80 0.00 141.05 0.00 142.10 0.00 142.95 0.00 m/z abund. 214.30 0.00 223.70 0.00 225.10 1.00 226.05 0.00 m/z 45.40 47.95 48.90 49.90 50.90 51.90 52.90 53.95 54.95 56.00 57.05 m/z 94.05 95.70 96.05 97.00 98.05 99.00 101.00 102.00 103.05 104.05 105.05 m/z 143.05 143.20 146.15 146.80 147.20 151.90 152.15 152.45 153.05 154.05 154.95 m/z. #10: 2,5-FURANDIONE Modified: scaled abund. 158.00 0.00 9.00 267.00 446.00 111.00 79.00 4.00 7.00 0.00 2.00 abund. 0.00 0.00 0.00 2.00 6.00 1.00 4.00 20.00 73.00 28.00 96.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 abund. 216 m/z 57.55 59.05 60.90 61.90 62.95 64.00 65.00 66.00 66.95 67.95 70.15 m/z 106.05 106.90 107.10 108.00 109.05 110.00 111.00 113.05 113.95 115.05 116.00 m/z 155.05 155.20 156.45 156.80 157.20 161.30 162.95 164.70 165.00 165.30 166.10 m/z, abund. 6.00 532.00 66.00 219.00 615.00 170.00 1877.00 117.00 4.00 0.00 0.00 abund. 9.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 1.00 31.00 5.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 70.40 70.80 71.95 72.95 73.90 74.95 76.00 77.05 78.05 79.00 80.00 m/z 117.05 119.05 120.05 121.05 122.00 123.00 124.80 125.00 125.85 128.05 129.10 m/z 170.95 171.95 173.80 176.05 178.80 181.00 181.20 182.30 183.05 197.15 214.00 m/z abund. 0.00 0.00 1.00 13.00 86.00 66.00 54.00 233.00 63.00 70.00 4.00 abund. 24.00 9999.00 937.00 54.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 217 Entry Number 10 from C:\DATABASE\hjf.1 CAS 000108-31-6 Melting Point -300 Boiling Point -300 Retention Index 44.479 Mol Formula C4H203 Mol Weight 98 Miscellaneous Information Aldrich: maleic anhydride m/z abund. m/z abund. m/z 25.90 9972.00 37.90 20.00 55.00 26.90 396.00 38.95 1.00 55.95 27.90 463.00 39.90 92.00 56.75 28.90 298.00 40.90 516.00 57.15 29.90 3.00 41.90 93.00 58.15 31.00 1.00 44.90 52.00 59.05 31.90 47.00 47.95 1.00 60.40 32.95 1.00 50.90 1.00 61.60 33.60 2.00 51.90 265.00 61.90 35.90 139.00 52.90 1193.00 63.85 36.90 169.00 53.90 9999.00 65.85 m/z abund. m/z abund. m/z 76.30 0.00 94.10 1.00 105.10 79.90 2.00 95.05 5.00 107.05 80.95 1.00 96.00 10.00 109.10 82.00 54.00 98.05 3359.00 114.00 83.00 3.00 99.00 161.00 117.10 84.95 0.00 100.05 25.00 117.65 86.85 0.00 101.05 1.00 119.00 89.15 0.00 102.05 1.00 121.30 91.00 1.00 102.65 0.00 122.05 92.05 2.00 102.90 0.00 126.05 93.90 0.00 103.15 0.00 133.80 #11; DIBYDRO-5-METHYL-2(3H)-FURANONE Modified: scaled Entry Number il from C:\DATABASE\hjf.1 CAS 000108-29-2 Melting Point -300 Boiling Point -300 Retention Index 51.85 Mol Formula C5H802 Mol Weight 100.052 Miscellaneous Information Aldrich: gamma-valerolactone abund. 323.00 30.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 abund. 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 m/z 67.00 68.05 68.90 69.90 70.95 72.30 73.00 73.30 74.05 74.30 74.90 m/z 139.20 146.70 147.05 150.00 150.95 157.05 165.55 181.00 207.20 219.95 abund. 0.00 8.00 26.00 9.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 218 m/z abund. m/z abund. m/z abund. 25.90 702.00 37.90 132.00 51.95 39.00 26.90 1996.00 38.90 1028.00 53.00 168.00 27.90 4486.00 40.00 299.00 54.00 100.00 28.90 4137.00 41.05 3562.00 55.05 893.00 30.00 83.00 41.95 564.00 56.05 9999.00 30.90 64.00 42.95 3055.00 57.05 1754.00 33.00 1.00 44,90 437.00 58.05 66.00 34.00 2.00 47.90 4.00 59.00 8.00 34.90 1.00 48.90 20.00 59.95 3.00 35.90 10.00 49.90 125.00 61.00 0.00 36.90 79.00 50.90 97.00 61.70 0.00 m/z abund. m/z, abund. nV/z abund. 73.80 0.00 83.00 33.00 97.00 1.00 74.30 0.00 85.05 5885.00 98.05 2.00 74.80 0.00 86.00 235.00 99.05 427.00 75.05 0.00 87.00 27.00 100.05 875.00 75.40 0.00 89.10 0.00 101.05 271.00 77.00 0.00 90.05 0.00 102.00 16.00 78.00 0.00 91.00 0.00 103.05 1.00 78.95 0.00 92.30 0.00 104.00 0.00 79.15 0.00 93.00 0.00 105.90 0.00 81.05 41.00 95.05 3.00 107.05 0.00 82.05 7.00 96.10 0.00 108.55 0.00 m/z abund. m/z abund, m/z abund. 125.65 0.00 164.10 0.00 214.00 0.00 127.55 0.00 169.00 0.00 219,95 0.00 128.15 0.00 176.00 0.00 132.05 0.00 179.45 0.00 133.30 0.00 188.95 0.00 138.05 0.00 189.20 0.00 139.05 0.00 193.45 0.00 141.05 0.00 194.05 0.00 144.95 0.00 198.95 0.00 150.20 0.00 206.95 0.00 156.80 0.00 207.20 0.00 #12: 2H-PYRAN-2-ONE Modified: scaled Entry Number 12 from C:\DATABASE\hjf.1 CAS 000504-31-4 Melting Point -300 Boiling Point -300 Retention Index 52.45 Mol Formula C5H402 Mol Weight 96.021 m/z 62.05 63.00 63.65 64.05 65.15 67.00 67.95 70.00 71.05 72.05 73.00 108.80 109.15 110.55 112.15 113.10 114.00 115.05 118.05 120.10 122.05 123.30 m/z abund. 1.00 1.00 0.00 1.00 0.00 2.00 2.00 2.00 187.00 12.00 3.00 abund. 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. m/z abund. m/z 25.90 593.00 40.00 27.05 163.00 40.90 28.90 1116.00 41.90 29.95 10.00 47.90 30.90 1.00 48.90 33.05 23.00 49.90 33.90 181.00 50.90 35.90 204.00 51.95 36.90 1265.00 52.90 37.90 2255.00 53.95 38.90 8549.00 54.95 m/z, abund. m/z 86.80 0.00 99.05 87.05 1.00 103.90 88.85 0.00 105.00 91.00 0.00 106.05 91.85 0.00 107.05 92.15 0.00 107.80 92.95 9.00 110.05 95.00 1821.00 111.05 96.05 9999.00 112.10 97.05 581.00 113.05 98.05 52.00 116.15 abund. 3161.00 322.00 1508.00 71.00 301.00 665.00 303.00 55.00 197.00 38.00 10.00 abund. 2.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 #13: 1(3H)-ISOBENZOFURANONE Modified: scaled Entry Number 13 from C:\DATABASE\hjf.1 CAS 000087-41-2 Melting Point -300 Boiling Point -300 Retention Index 80.92 Mol Formula C8H602 Mol Weight 134.037 Miscellaneous Information Aldrich: phthalide m/z abund. m/z 25.90 44.00 39.95 26.95 124.00 47.90 28.90 94,00 48.90 29.90 5.00 49.90 30.95 3.00 50.95 33.35 0.00 52.00 33,95 0.00 52.90 abund. 30.00 10.00 90.00 1102.00 1367.00 283.00 77.00 219 m/z 58.20 58.95 59.90 61.00 61.95 63.10 63.95 65.00 66.00 67.05 68.05 m/z 117.90 119.65 128.15 128.90 135.10 141.45 144.95 145.20 146.95 148.55 149,20 m/z 59.95 60.90 62.00 63.05 64.05 65.05 66.00 abund. 1.00 0.00 7.00 6.00 1.00 0.00 8.00 30.00 88.00 415.00 8921.00 abund. 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 20.00 116.00 209.00 441.00 88.00 8.00 192.00 m/z 69.00 70.00 71.05 72.00 75.95 77.00 78.00 79.00 80.05 81.05 82.00 m/z 181.00 182.20 207.05 m/z 76.05 77.05 78.05 79.05 80.05 81.40 85.05 abund. 445.00 48.00 1.00 0.00 1.00 10.00 2.00 6.00 7.00 0.00 1.00 abund. 0.00 0.00 0.00 abund. 1020.00 4388.00 394.00 20.00 0.00 0.00 36.00 from 35.95 16.00 53.95 36.90 181.00 55.00 37.90 306.00 58.30 38.90 317.00 58.95 m/z abund. m/z 90.05 72.00 105.05 91.05 5.00 106.05 92.05 1.00 107.05 92.65 0.00 108.05 94.10 0.00 109.10 97.40 0.00 111.10 101.05 3.00 112.15 101.90 0.00 115.05 102.10 1.00 115.95 103.05 31.00 116.05 104.05 198.00 117.05 m/z abund. m/z 144.70 0.00 166.15 147.00 0.00 167.20 150.20 0.00 168.15 151.10 0.00 169.05 152.10 1.00 170.25 153.05 1.00 174.30 154.20 1.00 176.00 155.20 3.00 180.10 156.15 1.00 181.05 164.05 0.00 182.10 165.05 3.00 183.10 #14: BENZALDEHYDE Modified: scaled Entry Number CAS 000100-52-7 Melting Point -300 Boiling Point -300 Retention Index 45.609 Mol Formula C7TH60 Mol Weight 106.042 m/z abund. m/z 25.90 100.00 40.95 26.90 315.00 47.90 28.90 215.00 48.90 29,90 2.00 49.90 30.95 1.00 50.95 33.90 0.00 52.00 35.90 28.00 52.90 2.00 72.00 3.00 73.05 0.00 74.05 0.00 75.05 abund. m/z 9999.00 118.10 810.00 119.05 44,00 120.00 2.00 121.10 0.00 125.15 0.00 126.30 0.00 127.10 1.00 128.10 0.00 129.10 0.00 133.05 0.00 134.05 abund. m/z 1.00 184.15 1.00 193.05 0.00 194.15 2.00 209.10 0.00 210.10 0.00 211.10 0.00 212.15 0.00 1.00 1.00 4.00 C:\DATABASE\hjf.1 abund. n/z 1.00 58.00 20.00 59.90 189.00 60.95 1898.00 61.95 3513.00 63.00 902.00 64.00 138.00 65.00 220 7.00 86.00 403.00 343.00 abund. 4.00 3.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1214.00 4055.00 abund. 1.00 3.00 2.00 3.00 1.00 2.00 0.00 abund. 1.00 26.00 99.00 136.00 204.00 25.00 3.00 86.00 87.05 88.00 89.05 m/z 135.05 136.05 137.10 138.10 139.10 140.25 141.15 142.05 143.05 144.05 144.45 m/z m/z 70.80 72.00 73.00 74.05 75.05 76.05 77.05 39.00 31.00 2.00 251.00 abund. 423.00 35.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 0.00 14.00 161.00 639.00 313.00 444.00 9137.00 36.90 37.90 38.90 39.90 81.30 81.80 83.05 83.90 85.00 86.00 87.05 87.95 89.05 90.05 90.90 m/z, 181.20 183.20 240.00 318.00 541.00 21.00 abund. 0.00 0.00 1.00 7.00 28.00 26.00 14.00 2.00 38.00 8.00 0.00 abund. 0.00 0.00 53.80 54.05 54.95 55.85 m/z 91.05 93.40 94.15 95.80 101.05 101.95 103.05 105.05 106.05 107.05 108.05 2.00 1.00 5.00 1.00 abund. 1.00 0.00 0.00 0.00 3.00 1.00 4.00 9499.00 9999.00 849.00 49.00 abund. #15: 4-METHYLBENZALDEHYDE Modified: scaled from C:\DATABASE\hjf] Entry Number CAS 000104-87-0 Melting Point -300 Boiling Point -300 Retention Index 55.409 Mol Formula C8H80 Mol Weight 120.057 Miscellaneous Information Aldrich: p-tolualdehyde m/z 25.95 26.95 28.90 29.90 30.95 32.85 33.60 33.95 34.30 34.65 35.95 m/z 72.05 72.95 abund. 41,00 165.00 123.00 2.00 4.00 0.06 0.00 1.00 1.00 0.00 7.00 abund. 3.00 31.00 m/z 36.90 37.90 38.90 40,00 41.00 42.05 44,90 45.65 47.90 48.90 49.90 m/z 81.65 82.40 abund. 108.00 243.00 1467.00 130.00 254.00 14.00 50.00 23.00 4.00 45.00 473.00 abund. 0.00 0.00 221 66.05 66.95 68.00 70.15 n/z 109.05 110.05 115.05 117.05 117.90 120.05 127.05 128.10 129.10 139.05 140.95 m/z m/z 50.90 52.00 52.95 53.95 54.95 56.05 56.15 56.80 57.40 57.80 59.00 m/z 93.00 94.05 4.00 1.00 1.00 0.00 abund. 2.00 0.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 abund. abund. 703.00 131.00 82.00 4.00 4.00 1.00 1.00 1.00 0.00 1.00 151.00 abund, 39.00 2.00 78.05 79.05 80.05 80.90 m/z 141.20 146.05 150.00 151.05 153.10 154.15 155.15 156.15 157.20 164.05 165.10 m/z, m/z 59.80 60.90 62.00 63.05 64.00 65.05 66.05 67.05 67.95 69.80 70.80 m/z 105.05 106.05 1387.00 77.00 3.00 0.00 abund. 0.00 0.00 0.00 0.00 3.00 2.00 19.00 3.00 0.00 0.00 2.00 abund. abund. 14.00 154.00 389.00 1017.00 263.00 2408.00 154.00 6.00 2.00 0.00 0.00 abund. 26.00 2.00 74.05 75.00 76.05 77.05 78.00 79.00 79.80 80.05 81.05 m/z 123.05 127.05 128.10 129.10 130.15 139.05 142.10 147.05 152.05 152.95 153.20 #16:2,5-DIMETHYLPHENOL 144.00 95.00 60.00 99.00 16.00 4.00 1.00 0.00 1.00 abund. 3.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 Modified: scaled 83.90 85.00 86.00 87.00 88.00 89.05 90.05 91.05 92.05 m/z 164.05 168.15 169.00 181.05 183.20 184.15 193.10 196.10 211.15 from Entry Number CAS 000105-67-9 Melting Point -300 Boiling Point -300 Retention Index 65.109 Mol Formula C8H100 Mol Weight 122.072 m/z abund. m/z 25.95 64.00 37.85 26.95 481.00 38.90 28.90 69.00 39.95 29.90 2.00 41.00 31.00 16.00 42.00 32.85 3.00 43.05 33.70 1.00 44.90 34.90 0.00 45.90 35.90 1.00 46.90 36.15 2.00 47.90 36.90 49.00 48.90 m/z abund. m/z 72.05 1.00 83.00 72.95 16.00 85.05 10.00 96.10 55.00 96.40 102.00 97.05 73.00 98.05 22.00 99.00 822.00 101.05 362.00 102.05 9482.00 103.05 913.00 104.05 abund. m/z, 0.00 1.00 0.00 1.00 8.00 1.00 1.00 1.00 1.00 CADATABASE\hjf_1 abund. m/z 160.00 49.90 953.00 50.90 149.00 51.95 352.00 53.00 35.00 53.90 264.00 55.05 91.00 56.05 98.00 57.05 19.00 57.80 3.00 58.05 23.00 59.05 abund. m/z 5.00 95.05 13.00 96.05 222 1.00 0.00 3.00 9.00 2.00 2.00 10.00 10.00 4.00 abund. abund. 320.00 842.00 334.00 592.00 61.00 223.00 9.00 2.00 1.00 1.00 117.00 abund. 47.00 7.00 107.10 114.90 115.15 116.10 117.15 119.05 120.05 121.05 122.05 m/z m/z 60.05 60.95 62.00 63.00 64.05 65.00 66.00 67.00 68.00 68.95 70.00 m/z 108.05 109.05 1.00 0.00 1.00 2.00 4.00 9999.00 9003.00 798.00 50.00 abund. abund. 474.00 187.00 149.00 355.00 94.00 684.00 163.00 115.00 21.00 5.00 1.00 abund. 786.00 46.00 73.95 75.05 76.00 77.05 78.05 79.05 80.05 81.05 82.05 m/z 122.05 123.05 124.10 125.10 129.30 132.00 134.20 134.95 135.20 146.20 148.45 #17: CITRIC ACID 82.00 68.00 73.00 2489.00 791.00 1459.00 141.00 75.00 33.00 abund. 9999.00 895.00 55.00 3.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 Modified: scaled 85.95 87.00 88.00 89.05 90.10 91.05 92.05 93.05 94.05 m/z 158.20 165.05 166.00 166.20 169.05 176.05 181.05 from Entry Number CAS 000077-92-9 Melting Point -300 Boiling Point -300 Retention Index 51.56 Mol Formula C6H807 Mol Weight 192.026 m/z, abund. m/z 25.85 308.00 37.90 26.95 186.00 38.90 27.90 360.00 39.90 28.90 157.00 40.90 29,95 2.00 41.95 33.00 85.00 43.00 33.30 13.00 43.90 33.85 122.00 44.90 34.65 1.00 45.95 35.90 280.00 46.65 36.90 1503.00 47.95 m/z abund. m/z 78.90 1.00 87.80 79.80 1.00 88.05 18.00 97.05 22.00 98.05 4.00 99.05 97.00 101.05 32.00 102.05 1702.00 103.05 216.00 104.05 392.00 105.05 301.00 107.05 abund. m/z 0.00 0.00 1,00 0.00 0.00 0.00 0.00 CADATABASE\hjf.1 abund. m/z 2358.00 48.90 9999.00 49.90 6688.00 50.95 333.00 51.90 101.00 52.90 45.00 53.95 255.00 54.95 143.00 56.00 3,00 59.95 1.00 62.05 45.00 63.95 abund. m/z 1.00 1.00 223 3.00 9.00 3.00 17.00 92.00 566.00 371.00 281.00 9951.00 abund. abund. 66.00 45.00 8.00 79.00 566.00 33.00 61.00 14.00 2.00 1.00 9.00 abund. 110.10 115.05 116.15 116.90 117.15 118.10 119.05 120.10 121.05 m/z 65.00 66.00 67.05 67.95 68.95 69.95 70.90 73.80 76.05 76.30 77.05 m/z 2.00 0.00 0.00 0.00 1.00 7.00 89.00 96.00 4981.00 abund. abund. 13.00 94.00 244.00 8253.00 372.00 23.00 1.00 1.00 2.00 1.00 1.00 abund. 224 79.90 1.00 94.90 1.00 80.05 1.00 96.00 17.00 80.85 2.00 99.90 0.00 81.05 1.00 112.05 352.00 82.05 1.00 113.00 59.00 82.95 8.00 113.95 3.00 83.95 4.00 132.00 2.00 85.05 1.00 150.05 1.00 85.90 1.00 #18; 2,2-DIMETHYL-3(2H)-FURANONE Modified: scaled Entry Number 18 from C:\DDATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 34,82 Mol Formula C6H802 Mol Weight 112.052 m/z abund. m/z abund. m/z abund. 25.90 1048.00 37.90 263.00 51.95 27.00 26.90 661.00 38.90 1926.00 53.00 295.00 28.90 515.00 39.90 345.00 53.90 7067.00 29.95 10.00 40.95 1697.00 55.00 982.00 30.90 241.00 42.00 1307.00 56.05 84.00 33.00 1.00 42.90 8122.00 58.05 2894.00 33.35 1.00 46.95 0.00 59.05 3133.00 33.95 2.00 47.90 6.00 60.05 177.00 35.05 1.00 48.90 25.00 60.95 24.00 35.95 12.00 49.95 80.00 61.95 14.00 36.90 128.00 50.90 68.00 62.95 11.00 m/z abund. m/z abund. m/z abund. 77.00 0.00 95.05 23.00 115.05 5.00 78.10 2.00 96.05 1.00 123.05 3.00 79.00 0.00 97.05 320.00 80.10 1.00 98.05 19.00 80.95 9.00 99.05 2.00 82.05 19.00 108.15 0.00 83.05 129.00 109.00 4.00 84.00 42.00 111.05 501.00 85.00 7.00 112.05 9999.00 86.05 0.00 113.05 760.00 94.05 4.00 114.00 63.00 #19: 2,5-HEXANEDIONE 63.95 64.95 66.05 67.05 68.05 68.90 70.05 70.90 72.05 73.05 73.95 abund. 4.00 27.00 19.00 30.00 21.00 663.00 151.00 2640.00 97.00 27.00 4.00 abund. 225 Modified: scaled Entry Number 19 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 46.609 Mol Formula C6H1002 Mol! Weight 114.067 Miscellaneous Information Aldrich: acetonylacetone m/z abund. m/z abund. m/z abund. 25.85 89.00 37.90 33.00 50.95 32.00 26.90 362.00 38.90 163.00 52.00 12.00 27.90 120.00 39.95 21.00 53.00 121.00 28.90 136.00 41.00 158.00 54.05 48.00 29.90 3.00 42.05 356.00 55.00 135.00 30.90 24.00 42.90 9999.00 56.05 25.00 32.95 0.00 44.90 19,00 57.05 652.00 33.95 1.00 46.95 0.00 58.05 33.00 35.10 1.00 47.90 1.00 59.00 4.00 35.90 1.00 48.90 7.00 60.05 1.00 36.90 17.00 49.90 33.00 60.90 6.00 m/z abund. m/z abund. m/z abund. 75.10 1.00 94.05 4,00 115.05 95.00 77.05 3.00 95.05 22.00 116.05 8.00 78.00 1.00 96.05 30.00 117.10 1.00 79.00 2.00 97.05 19.00 169.00 0.00 79.95 1.00 99.05 2992.00 81.00 71.00 100.00 161.00 82.05 6.00 101.05 15.00 83.05 1.00 102.10 1.00 84.00 0.00 111.05 0.00 85.00 2.00 112.00 4.00 86.00 3.00 114.00 688.00 #20: 2,5-HEXANEDIONE Modified: scaled Entry Number 20 from CADATABASE\hjf1 CAS 000616-02-4 Melting Point -300 Boiling Point -300 Retention Index 51.6 Mol Formula C5H403 Mol Weight 112.016 m/z, 62.00 62.95 65.00 66.05 67.05 68.00 68.90 71.05 72.05 73.05 74.00 abund. 3.00 2.00 5.00 3.00 11.00 3.00 4.00 1426.00 242.00 19.00 3.00 abund. Miscellaneous Information Aldrich: citraconic anhydride m/z abund. m/z 25.90 315.00 40.90 27.00 208.00 41.90 28.90 167.00 44,90 29.95 4.00 46,95 32.95 101.00 47.90 33.90 107.00 48.85 35.90 285.00 49.90 36.90 1556.00 50.95 37.90 2363.00 51.90 38.90 9999.00 52.90 40.00 6861.00 53.95 m/z abund. m/z 96.05 17.00 99.05 2.00 112.05 411.00 113.05 69.00 114.05 5.00 132.00 0.00 169.00 2.00 219.95 1.00 #21: 3-NITROTOLUENE Modified: scaled Entry Number CAS 000099-08- 1 Melting Point -300 Boiling Point -300 Retention Index 65.09 Mol Formula C7H7NO2 Mol Weight 137.048 m/z abund. m/z, 25.95 37.00 39.90 27.00 144.00 41.05 29.90 307.00 42.00 33.30 0.00 45.90 33.80 1.00 46.90 34.65 0.00 47.95 35.05 1.00 48.95 36.00 6.00 49.90 36.90 91.00 51.00 37.90 228.00 52.05 from 226 abund. m/z abund. 343.00 54.95 61.00 107.00 56.05 13.00 81.00 57.10 3.00 1.00 60.00 3.00 46.00 64.00 7.00 66.00 64.95 12.00 49.00 65.95 90.00 10.00 67.00 258.00 82.00 68.05 8700.00 576.00 68.95 370.00 33.00 70.05 23.00 abund. m/z abund. CADATABASE\hjf.1 abund. m/z abund. 115.00 53.95 12.00 384.00 58.40 1.00 13.00 59.95 12.00 10.00 60.90 122.00 0.00 62.00 380.00 5.00 63.05 1165.00 41.00 64.05 339.00 438.00 65.00 5321.00 671.00 66.05 297.00 182.00 67.05 10.00 73.90 77.00 77.95 80.05 81.05 83.00 84.00 91.05 95.05 95.15 95.30 m/z m/z 72.00 73.00 74.05 75.05 76.05 77.00 78.05 79.00 80.05 81.05 abund. 1.00 0.00 0.00 3.00 1.00 7.00 8.00 1.00 1.00 1.00 1.00 abund. abund. 1.00 23.00 123.00 105.00 69.00 728.00 128.00 834.00 62.00 6.00 227 38.90 1679.00 53.05 137.00 68.05 3.00 m/z abund. m/z abund. m/z abund. 85.05 11.00 102.05 2.00 120.05 42.00 86.05 83.00 103.05 3.00 121.05 102.00 87.05 66.00 104.05 21.00 122.05 11.00 88.05 25.00 105.05 12.00 123.05 3.00 89.05 1027.00 106.05 59.00 125.30 ~—-0.00 90.05 445.00 107.05 1126.00 131.95 1.00 91.05 9999.00 108.05 86.00 133.10 2.00 92.05 784.00 109.05 6.00 135.05 14.00 93.05 25.00 116.05 1.00 137.05 6813.00 93.95 3.00 117.10 1.00 138.05 563.00 95.05 2.00 118.10 3.00 139.05 47.00 #22: DIM YDRO-2-METHYLENE-2,5-FURANDIONE Modified: scaled Entry Number 22 from C:A\DATABASE\hjf.1 CAS 002170-03-8 Melting Point -300 Boiling Point -300 Retention Index 51.5 Mol Formula C5H403 Mol Weight 112.016 Miscellaneous Information Aldrich: itaconic anhydride m/z abund. m/z abund. m/z abund. 25.90 305.00 36.90 1514.00 48.90 65.00 26.95 201.00 37.90 2322.00 49.90 47.00 27.90 463.00 38.90 9999.00 50.90 6.00 28.90 164.00 39.95 6751.00 51.85 87.00 29.95 1.00 40.95 330.00 52.90 565.00 30.90 4,00 41.95 102.00 53.95 41.00 33.05 97.00 43.90 116.00 54,95 60.00 33.60 15.00 44.90 137.00 56.00 12.00 33.95 117.00 45.90 4.00 57.00 3.00 34.60 1.00 47.05 6.00 58.10 4.00 35.90 280.00 47.95 46.00 58.90 2.00 m/z abund. m/z abund. m/z abund. 68.90 402.00 84.80 2.00 207.05 1.00 69,95 27.00 87.05 3.00 219,00 1.00 70.90 1.00 90.90 4.00 220.05 1.00 75.00 1.00 92.05 2.00 79.15 1.00 95.05 1.00 80.05 1.00 96.00 21.00 81.05 3.00 112.05 306.00 82.05 m/z 150.00 182.20 184.20 59.90 60.80 60.90 61.80 63.90 64.05 64.90 65.30 65.95 67.00 68.00 1.00 abund. 0.00 0.00 2.00 abund. 2.00 1.00 2.00 1.00 3.00 6.00 15.00 1.00 100.00 251.00 8882.00 abund. 228 81.95 1.00 113.05 49.00 83.00 8.00 113.95 6.00 83.30 2.00 114.95 2.00 83.90 5.00 119.00 3.00 #23: 2-METHYLBENZENE METHANOL Modified: scaled Entry Number 23 from C:\DATABASE\hjf.1 CAS 000089-95-2 Melting Point -300 Boiling Point -300 Retention Index 62.7 Mol Formula C8H100 Mol Weight 122.072 Miscellaneous Information Aldrich: 2-methylbenzyl alcohol m/z abund. m/z abund. m/z abund. m/z abund. 25.95 42.00 40.00 119.00 51.00 1180.00 60.80 93.00 27.00 376.00 41.05 275.00 52.00 371.00 61.95 229.00 28.90 156.00 42.00 25.00 53.00 269.00 63.00 645.00 29,95 10.00 44.90 1.00 53.95 19.00 64.05 151.00 30.95 116.00 45.90 24.00 55.00 51.00 65.05 1506.00 32.95 1.00 46.95 11.00 56.00 2.00 66.05 135.00 34.15 1.00 47.80 1.00 57.00 2.00 67.05 27,00 35.95 3.00 47.90 2.00 57.65 1.00 68.00 8.00 36.90 57.00 48.05 2.00 58.05 1.00 70.00 0.00 37.90 171.00 48.95 34.00 59.00 48.00 71.75 1.00 38.95 1141.00 49.95 396.00 60.05 402.00 71.90 0.00 m/z abund. m/z abund. m/z abund. m/z abund. 72.05 1.00 83.10 2.00 94.05 129.00 106.10 106.00 73.00 20.00 84.00 7.00 95.00 10.00 107.05 2649.00 74.00 117.00 85.05 24.00 96.00 2.00 108.05 195.00 75.05 94,00 86.00 49.00 97.00 5.00 109.05 14.00 76.05 115.00 87.05 41.00 98.05 16.00 110.15 1.00 77.05 3283.00 88.00 12.00 99.05 5.00 112.05 1.00 78.05 1793.00 89.05 381.00 101.05 14.00 115.05 2.00 79.05 3771.00 90.05 111.00 102.05 152.00 116.00 3.00 80.05 244.00 91.05 3549.00 103.05 1351.00 117.10 3.00 81.00 21.00 92.05 350.00 104.05 9999.00 118.05 5.00 82.00 4.00 93.05 1599.00 105.05 1471.00 119.05 377.00 m/z abund. m/z abund. m/z abund. m/z abund. 120.05 175.00 121.05 397.00 122.05 2362.00 123.05 202.00 229 124.05 14.00 125.15 0.00 128.10 2.00 154.15 1.00 169.00 2.00 181.00 0.00 207.20 1.00 #24: 4-ETHYL-1,2-BENZENEDIOL Modified: scaled Entry Number 24 from C:ADATABASE\hjf.1 CAS 002896-60-8 Melting Point -300 Boiling Point -300 Retention Index 85.7 Mol Formula C8H1002 Mol Weight 138.068 Miscellaneous Information Aldrich: 4-ethylresorcinol m/z abund. m/z abund. m/z abund. m/z, abund. 25.90 44.00 41.00 482.00 54.95 484.00 67.05 930.00 26.90 309.00 41.90 93.00 56.05 11.00 68.05 187.00 28.90 121.00 42.95 455.00 57.05 25.00 68.90 580.00 29.95 2.00 45.90 2.00 58.05 3.00 69.95 17.00 30.95 2.00 47.40 74.00 59.05 28.00 73.05 6.00 33.95 0.00 48.90 19.00 60.05 5.00 74.00 31.00 36.00 2.00 49.90 156.00 61.55 154.00 75.05 34.00 36.90 35.00 51.05 365.00 63.00 195.00 76.05 23.00 37.90 115.00 52.05 134.00 64.05 60.00 77.05 517.00 38.90 649.00 53.05 422.00 65.05 608.00 78.05 72.00 40.00 133.00 54.05 142.00 66.05 230.00 79.05 227.00 m/z abund. m/z abund. m/z abund. m/z abund. 80.05 42.00 93.05 56.00 108.05 25.00 124.05 812.00 81.05 210.00 94.05 138.00 109.05 93.00 125.05 70.00 82.05 44.00 95.05 693.00 110.05 57.00 126.10 2.00 84.05 0.00 96.05 48.00 111.05 11.00 129.10 0.00 86.05 6.00 101.05 12.00 116.05 0.00 133.10 0.00 87.05 8.00 102.05 6.00 117.05 1.00 134.05 16.00 88.10 3.00 103.05 19,00 118.05 12.00 135.05 33.00 89.05 63.00 104.05 2.00 119.05 73.00 136.05 61.00 90.05 29.00 105.05 29.00 120.05 66.00 137.10 273.00 91.05 359.00 106.05 6.00 121.05 121.00 138.05 4622.00 92.05 42.00 107.05 95.00 123.05 9999.00 139.05 427.00 n/z abund. m/z abund. m/z abund. m/z abund. 140.10 36.00 179.10 0.00 230 141.20 0.00 187.10 1.00 145.15 0.00 194.05 0.00 148.20 0.00 197.20 0.00 149.15 0.00 150.05 0.00 151.05 0.00 160.15 1.00 161.05 0.00 163.10 0.00 171.05 0.00 #25: 1-(2,4-DIH YDROX YPHENYL)-ETHANONE Modified: scaled Entry Number 25 from C:\DATABASE\hjf.l CAS 000089-84-9 Melting Point -300 Boiling Point -300 Retention Index 88.17 Mol Formula C8H803 Mol Weight 152.046 Miscellaneous Information Aldrich: 2', 4'-dihydroxyacetophenone m/z abund. m/z abund. m/z abund. m/z abund. 25.95 44,00 38.95 350.00 53.05 660.00 64.05 50.00 26.95 296.00 40.00 52.00 54.05 105.00 65.05 91.00 28.90 125.00 41.00 228.00 55.05 265.00 66.05 67.00 29.95 3.00 42.00 115.00 56.05 119.00 67.05 98.00 30.95 2.00 43.05 1079.00 57.05 334.00 68.90 721.00 34.00 3.00 47.05 17.00 58.05 17.00 70.05 56.00 34.90 1.00 47,90 20.00 58.95 0.00 71.05 229.00 35.10 1.00 48.95 31.00 60.00 7.00 72.05 13.00 35,95 4.00 49.95 164.00 61.00 50.00 73.05 6.00 36.90 55.00 51.00 336,00 62.05 258.00 74.05 24.00 37.90 125.00 = 52.05 226.00 63.00 202.00 75.05 16.00 m/z abund. m/z abund. m/z abund. m/z abund. 76.05 18.00 87.05 3.00 98.10 7.00 109.05 583.00 77.05 161.00 88.05 1.00 99.10 73.00 110.05 74.00 78.05 58.00 89.05 3.00 100.05 4.00 111.10 22.00 79.05 85.00 90.05 8.00 101.05 0.00 112.15 6.00 80.05 108.00 91.05 17.00 102.10 0.00 113.10 52.00 81.05 1179.00 92.05 17.00 103.05 1.00 114.05 4.00 82.05 108.00 93.05 18.00 104.10 1.00 115.05 1.00 83.05 35.00 94.05 10.00 105.05 79.00 116.05 0.00 84.05 13.00 95.05 89.00 106.05 16.00 118.05 1.00 85.05 156.00 96.05 11.00 107.05 45.00 119.05 8.00 86.05 15.00 97.10 m/z abund. m/z 122.05 1.00 134.05 123.05 87.00 135.10 124.10 10.00 137.05 125.15 11.00 138.05 126.15 4.00 139.05 127.15 41.00 140.15 128.10 4.00 141.20 129.10 1.00 142.15 130.10 0.00 146.15 132.10 1.00 147.10 133.05 4.00 148.10 m/z abund. m/z 179.10 1.00 196.25 180.15 1,00 197.25 181.15 1.00 198.25 182.20 2.00 199,20 183.25 15.00 205.20 184.10 0.00 207.05 185.15 0.00 208.10 189.15 1.00 209.10 193.10 1.00 210.25 194.15 1,00 211.20 195.10 1.00 212.20 27.00 abund. 16.00 72.00 9999.00 800.00 92.00 8.00 31.00 4.00 1.00 1.00 1.00 abund. 1.00 8.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 5.00 1.00 #26: 2-ACETYL-5-METHYLFURAN Modified: scaled Entry Number 26 CAS 001193-79-9 Melting Point -300 Boiling Point -300 Retention Index 52.78 Moi Formula C7H802 Mol Weight 124.052 m/z abund. m/z 25.90 116.00 37.95 26.95 648.00 39.00 28.90 20.00 40.00 30.95 7.00 40.90 32.80 1.00 41.95 33.05 1.00 43.05 33.30 0.00 46.95 33.95 2.00 47.95 35.05 1.00 48.90 abund. 115.00 280.00 25.00 82.00 113.00 1669.00 2.00 6.00 51.00 231 108.05 m/z 149,20 150.20 152.05 153.05 154.05 155.20 156.20 157.15 158.20 161.15 162.15 m/z 213.05 214.20 218.20 221.20 223.20 224.25 225.30 226.25 228.30 234,25 from CADATABASENjf.1 52.00 53.05 54.05 54.95 56.00 57.00 58.65 58.85 59.05 138.00 abund. 24.00 4.00 4874.00 476.00 52.00 29.00 3.00 1.00 0.00 1.00 2.00 abund. 0.00 0.00 0.00 0.00 0.00 5.00 7.00 1.00 0.00 1.00 abund. 397.00 2048.00 238.00 42.00 7.00 1.00 0.00 1.00 0.00 120.05 m/z 163.20 164.15 165.15 166.15 167.20 168.20 169.15 170.25 171.15 175.15 178.15 m/z m/z 60.95 61.95 63.05 63.95 65.00 66.00 67.00 67.95 69.95 3.00 abund. 49,00 5.00 1.00 2.00 3.00 1.00 21.00 3.00 1.00 0.00 0.00 abund. abund. 20.00 33.00 33.00 10.00 45,00 24.00 22.00 4.00 2.00 232 35.90 4,00 49.95 326.00 59.30 0.00 36.90 58.00 50.95 516.00 60.00 5.00 m/z abund. m/z abund. m/z abund. 73.00 4,00 83.00 14.00 94.05 14.00 73.95 5.00 83.95 1.00 95.05 80.00 74.95 2.00 84.95 2.00 96.05 7.00 75.90 0.00 85.75 1.00 96.90 1.00 76.10 1.00 86.05 1.00 97.10 1.00 77.00 21.00 87.80 0.00 103.05 0.00 78.05 9,00 89.40 0.00 104.40 0.00 79.00 78.00 91.05 2.00 105.00 4.00 80.05 73.00 91.95 3.00 105.75 1.00 81.05 705.00 92.05 1.00 106.10 2.00 82.05 60.00 93.05 11.00 107.10 10.00 m/z abund. m/z abund. m/z abund. 126.05 31.00 127.10 2.00 136.80 0.00 143.20 0.00 149,95 0.00 164.05 0.00 169.00 1.00 191.20 0.00 #27: 4-METHYL-2-NITROPHENOL Modified: scaled Entry Number 27 from C:\DATABASE\hjf.1 CAS 000119-33-5 Melting Point -300 Boiling Point -300 Retention Index 67.379 Mol Formula C7H7NO3 Mol Weight 153.042 m/z abund. m/z abund. m/z abund. 25.95 123.00 35.90 15.00 48.90 86.00 26.95 616.00 36.90 118.00 49.95 857.00 28.90 111,00 37.95 245.00 51.00 2064.00 29.90 320.00 39.00 1348.00 52.00 1590.00 31.00 20.00 39.95 148.00 53.00 1970.00 32.95 10.00 41.00 348.00 54.00 161.00 33.80 3.00 41.90 47.00 54.90 776.00 34.10 4.00 45.90 5.00 56.00 41.00 34.55 3.00 46,95 13.00 57.00 16.00 34.90 2.00 47.80 3.00 58.30 1.00 35.30 1.00 48.05 5.00 58.65 1.00 71.00 72.05 m/z 109.05 110.05 111.05 112.05 114.00 119.05 120.05 122.30 123.05 124.05 125.05 m/z 59.00 60.00 60.95 61.95 63.00 64.00 65.05 66.00 67.05 68.00 68.90 2.00 1.00 abund. 9999.00 677.00 65.00 5.00 0.00 0.00 0.00 0.00 5.00 4181.00 339.00 abund. abund. 2.00 13.00 96.00 241.00 679.00 209.00 1120.00 354.00 926.00 86.00 21.00 233 m/z abund. m/z abund. m/z abund. 70.05 8.00 79.05 1010.00 90.05 36.00 70.85 3.00 80.05 138.00 91.05 69.00 71.05 1.00 81.00 111.00 92.05 197.00 71.30 1.00 82.05 27.00 93.00 45.00 71.95 4.00 83.05 8.00 94.05 89.00 72.95 32.00 84.00 11.00 95.00 1048.00 74,00 145.00 85.00 17,00 96.05 76.00 75.05 109.00 85.95 24.00 97.10 8.00 76.00 265.00 87.05 30.00 98.05 1.00 77.05 5432.00 88.05 15.00 99.00 2.00 78.05 2459.00 89.05 73.00 101.05 8.00 m/z abund. m/z abund. m/z abund. 112.05 1.00 135.05 597.00 164.00 2.00 118.05 5.00 136.05 611.00 176.05 1.00 119.00 9,00 137.05 140.00 120.05 182.00 138.15 15.00 121.05 24.00 150.00 6.00 122.05 28.00 151.05 35.00 123.05 888.00 152.05 183.00 124.05 75.00 153.05 9999.00 125.05 8.00 154.05 822.00 132.05 6.00 155.05 89.00 133.10 8.00 156.10 7.00 #28: 2-H YDROXY-5-METHOX YBENZALDEHYDE Modified: scaled Entry Number 28 from C:\DATABASE\hjfl CAS 000672-13-9 Melting Point -300 Boiling Point -300 Retention Index 72.319 Mol Formula C8H803 Mol Weight 152.046 m/z abund. m/z abund. n/z abund. 26.00 209.00 35.90 14.00 48.90 44.00 27.00 517.00 36.95 107.00 49.90 304.00 28.90 361.00 37.95 233.00 51.00 531.00 29.90 14.00 38.95 654.00 52.05 786.00 31.00 22.00 39.90 50.00 52.90 2427.00 32.95 1.00 40.95 235.00 53.95 406.00 33.15 1.00 42.05 58.00 54.95 1064.00 34.10 4,00 46.90 28.00 56.00 45.00 34.30 2.00 47.70 4.00 57.00 14.00 34.75 1.00 47.90 5.00 58.10 2.00 m/z 101.90 102.15 103.05 104.05 105.05 106.05 107.05 108.05 109.05 110.05 111.15 m/z 60.00 60.95 61.95 63.00 64.00 65.05 66.00 67.05 68.00 68.90 abund. 1.00 1.00 6.00 4.00 1477.00 520.00 1394.00 519.00 76.00 9.00 1.00 abund. abund. 20.00 135.00 274.00 672.00 188.00 493.00 145.00 112.00 27.00 219.00 234 35.10 3.00 48.00 2.00 58.95 13.00 70.00 14.00 m/z abund. m/z abund. m/z abund. m/z, abund. 71.00 12.00 80.05 276.00 91.05 98.00 104.05 11.00 71.80 1.00 81.00 1667.00 92.05 113.00 105.05 18.00 71.90 1.00 82.05 154.00 93.00 175.00 106.05 614.00 72.05 1.00 83.00 28.00 94.05 50.00 107.05 320.00 72.95 33.00 83.90 9.00 95.05 609.00 108.05 443.00 74.00 113.00 85.00 10.00 96.05 56.00 109.05 1891.00 75.05 128.00 86.05 7.00 97.00 14.00 110.05 134.00 76.00 91.00 88.15 3.00 98.10 3.00 111.05 15.00 77.05 98.00 88.40 1.00 99.15 1,00 111.95 2.00 78.00 24.00 89.05 4.00 101.05 5.00 116.90 1.00 79.05 284.00 90.05 17.00 103.05 4.00 119.05 30.00 m/z abund. m/z abund. m/z, abund. m/z abund. 120.00 18.00 137.05 6427.00 155.10 10.00 121.05 63.00 138.05 515.00 164.20 1.00 122.05 75.00 139.05 60.00 169.00 1.00 123.05 490.00 140.05 2.00 181.00 1.00 124.05 72.00 148.05 1.00 219.05 2.00 125.05 13.00 149.10 12.00 131.90 1.00 150.00 169.00 132.05 1.00 151.05 1535.00 133.20 1.00 152.05 9999.00 134.05 141.00 153.05 898.00 135.05 116.00 154.05 98.00 #29: 3,4-DIMETHYLBENZOIC ACID Modified: scaled Entry Number 29 from C:A\DATABASE\hjf.1 CAS 000619-04-5 Melting Point -300 Boiling Point -300 Retention Index 82.359 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z abund. n/z abund. m/z abund. 25.90 30.00 42.00 10.00 54.00 27.00 65.05 481.00 26.90 411.00 43.00 133.00 55.00 68.00 65.95 194.00 28.95 42.00 44,90 149.00 56.05 4.00 66.90 37.00 32.95 1.00 45.90 8.00 57.05 8.00 68.05 5.00 35.15 0.00 46.95 2.00 58.00 1.00 70.05 0.00 35.90 2.00 47.95 0.00 59.00 63.00 71.05 4,00 36.90 36.00 48.95 33.00 59.95 22.00 72.10 2,00 37.95 116.00 49.95 365.00 60.95 59.00 73.00 30.00 38.90 776.00 51.00 1113.00 62.00 189.00 74.05 351.00 235 39.95 74.00 52.00 262.00 63.00 41.00 144.00 $3.00 387.00 64,00 m/z abund. m/z abund. m/z 77.05 2339.00 88.00 13.00 99.05 78.05 786.00 89.05 237.00 100.00 79.05 1670.00 90.05 92.00 101.05 80.05 114.00 91.05 3618.00 102.05 81.05 18.00 92.05 285.00 103.05 82.05 4.00 93.05 54.00 104.05 83.05 2.00 94.05 11.00 105.05 83.95 3.00 95.05 5.00 106.05 85.05 18.00 96.10 1.00 107.05 86.00 39.00 97.05 8.00 108.05 87.05 44.00 98.05 31.00 109.05 m/z abund. m/z abund. m/z 122.05 35.00 133.05 2803.00 147.05 123.05 6.00 134.05 275.00 148.05 124.15 2.00 135.05 1050.00 149.05 125.10 1.00 136.05 97.00 150.05 126.05 1.00 137.05 12.00 151.05 127.10 2.00 138.15 3.00 152.10 128.10 1.00 140.20 0.00 153.05 129.05 12.00 141.15 0.00 154.05 130.10 2.00 143.10 2.00 155.25 131.05 97.00 144.05 0.00 158.05 132.05 422.00 146.05 0.00 164.00 #30: 1-(PHENYL)-ETHANONE Modified: scaled Entry Number 30 from C:\DATABASE\hjf.1 CAS 000098-86-2 Melting Point -300 Boiling Point -300 Retention Index 54.53 Mol Formula C8H80 Mol Weight 120.057 Miscellaneous Information Aldrich: acetophenone m/z abund. m/z abund. m/z 25.95 27.00 39.90 18.00 53.95 26.90 143.00 41.00 25.00 55.00 28.90 6.00 41.95 71.00 55.90 31.00 0.00 42.95 1031.00 56.25 32.85 0.00 46.85 0.00 59.00 33.65 0.00 47.05 0.00 59.95 536.00 121.00 abund. 10.00 0.00 37.00 196.00 1339.00 735.00 9999.00 1268.00 356.00 26.00 3.00 abund. 9.00 57.00 454.00 8249.00 843.00 73.00 6.00 1.00 1.00 0.00 2.00 abund. 2.00 1.00 1.00 1.00 2.00 8.00 75.00 76.05 m/z 110.10 111.10 112.05 113.05 115.05 116.10 117.05 118.05 119.05 120.05 121.05 m/z 165.10 166.05 167.05 168.15 169.05 181.05 207.05 209.05 211.05 219.00 220.05 m/z 65.95 66.90 67.05 70.90 72.00 72.95 140.00 141.00 abund. 3.00 1.00 0.00 1.00 3.00 7.00 16.00 15,00 43.00 11.00 201.00 abund. 2.00 0.00 3.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 abund. 11.00 0.00 1.00 0.00 3.00 58.00 236 34.10 0.00 47,95 4.00 60.95 52.00 74.00 288.00 35.95 5.00 48.95 62.00 61.95 102.00 75.05 172.00 36.95 65.00 49.90 790,00 63.00 180.00 76.05 277.00 38.05 171.00 = 50.95 2140.00 64.00 34.00 77.05 7117.00 38.90 313.00 52.00 219.00 65.00 154.00 78.00 730.00 m/z abund. m/z abund. ny/z abund. m/z abund. 79.00 31.00 92.05 12.00 103.05 29.00 120.00 3343.00 80.05 1.00 93.00 1.00 105.05 9999.00 121.05 293.00 81.00 1.00 94.05 0.00 106.05 778.00 122.05 18.00 84.00 4.00 94.30 0.00 107.05 45.00 123.10 1.00 85.05 10.00 95.05 2.00 108.05 2.00 128.10 1.00 86.05 18.00 96.00 1.00 112.30 0.00 129.05 0.00 87.05 14.00 97.00 3.00 115.10 0.00 132.10 1.00 88.05 4,00 98.05 10.00 116.10 0.00 133.05 0.00 89.05 75.00 99.00 2.00 117.10 2.00 150.80 0.00 90.05 16.00 101.05 4.00 117.90 0.00 154.05 0.00 91.05 123.00 102.05 14.00 118.10 1.00 169.05 0.00 m/z abund. m/z, abund. m/z abund. m/z abund. 219.95 0.00 #31: A-METHYLBENZENE ACETIC ACID Modified: scaled Entry Number 31 from C:DATABASE\hjf.1 CAS 000492-37-5 Melting Point -300 Boiling Point -300 Retention Index 77.26 Mol Formula C9H1002 Mol Weight 150.068 Miscellaneous Information Aldrich: 2-phenylpropionic acid m/z abund. m/z abund. m/z abund. m/z abund. 25.95 23.00 36.90 18.00 48.95 16.00 59.95 7.00 26.90 278.00 37.95 52.00 49.90 234.00 60.90 23.00 27.90 5.00 38.90 295.00 51.00 730.00 62.00 68.00 28.90 19.00 39.95 25.00 52.00 158.00 63.00 198.00 29.95 1.00 41.00 27.00 52.90 111.00 64.05 41.00 32.80 1.00 41.95 3.00 54.05 8.00 65.00 125.00 34.30 0.00 43.00 71.00 55.00 21.00 66.00 26.00 34.55 0.00 44,90 81.00 56.00 3.00 67.00 4.00 34.95 0.00 45.95 3.00 57.05 2.00 70.05 0.00 35.30 0.00 46.95 1.00 58.10 2.00 71.05 2.00 35.95 2.00 47.95 1.00 59.00 0.00 71.95 2.00 m/z abund. m/z abund. m/z abund. m/z abund. 237 72.95 16.00 83.95 1.00 95.05 4,00 74.00 88.00 85.05 4.00 96.05 1.00 75.00 71.00 86.00 10.00 97.05 4.00 76.05 84.00 87.00 14.00 98.05 10.00 77.05 1603.00 88.00 3.00 99.05 3.00 78.05 520.00 89.05 109.00 101.05 15.00 79.05 1690.00 90.05 39.00 102.05 107.00 80.05 110.00 = 91.05 722.00 103.05 1094.00 81.05 5.00 92.05 55.00 104.05 383.00 82.00 1.00 93.05 6.00 105.05 9999.00 83.05 1.00 94.05 17.00 106.05 1138.00 m/z abund. m/z abund. m/z abund. 118.05 4.00 131.05 3.00 151.05 272.00 119.05 1.00 132.05 29.00 152.10 24.00 120.10 2.00 133.05 6.00 153.10 2.00 121.05 6.00 134.05 4.00 164.05 0.00 122.05 3.00 135.05 17.00 167.10 1.00 123.10 1.00 136.10 3.00 169.00 0.00 124.15 0.00 137.05 2.00 181.05 1.00 125.15 0.00 145.20 0.00 126.05 0.00 147.10 3.00 129.05 1.00 148.05 5.00 129.90 0.00 150.05 2695.00 #32: 1-ETHYL-4-NITROBENZENE Modified: scaled Entry Number 32 from C:A\DATABASE\hjf.1 CAS 000100-12-9 Melting Point -300 Boiling Point -300 Retention Index 73.209 Mol Formula C8HINO2 Mol Weight 151.062 Miscellaneous Information Aldrich: 4-ethylnitrobenzene m/z abund. m/z abund. m/z abund. 2.6.00 66.00 41.00 199.00 55.00 90.00 26.95 1005.00 42.00 16.00 55.95 5.00 29.00 188.00 45.90 23.00 56.80 1.00 29.90 1063.00 47.10 3.00 57.10 3.00 33.05 1.00 48.05 1.00 58.30 1.00 34.00 1.00 48.95 53.00 58.60 4.00 36.00 3.00 49.90 973.00 59.95 8.00 36.90 73.00 50.95 1975.00 61.00 101.00 37.90 215.00 52.05 480.00 61.95 356.00 107.05 108.05 109.05 109.90 110.15 111.10 111.30 112.05 115.05 116.05 117.10 m/z 65.05 66.00 67.00 68.05 69.95 70.90 72.00 73.05 74.05 103.00 5.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 2.00 1.00 abund. abund. 779.00 121.00 24.00 7.00 0.00 2.00 4.00 47.00 392.00 238 38.90 1376.00 53.00 573.00 63.00 1226.00 74.95 337.00 40.00 154.00 54,00 39.00 64.00 359.00 76.05 425.00 m/z abund. m/z abund. m/z abund. m/z abund. 77.05 6673.00 88.05 33.00 98.05 40.00 109.10 3.00 78.05 2705.00 89.05 1434.00 99.05 14.00 116.10 7.00 79.05 4970.00 90.05 680.00 100.05 1.00 117.05 8.00 80.05 325.00 91.05 1066.00 101.05 54.00 118.05 25.00 81.05 14.00 92.05 176.00 102.05 389.00 119.05 32.00 81.95 2.00 93.05 942.00 103.05 3248.00 120.00 43.00 83.05 2.00 94.00 74.00 104.05 1557.00 121.05 982.00 84.00 6.00 95.05 7.00 105.05 6371.00 122.05 84.00 85.05 23.00 95.90 1.00 106.05 2130.00 123.05 21.00 86.05 65.00 96.10 1.00 107.05 198.00 124.10 7.00 87.00 80.00 97.05 8.00 108.05 12.00 124.90 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 128.30 1.00 147.20 1.00 129.90 1.00 148.15 1.00 132.05 4.00 149.10 9.00 133.15 15.00 151.05 9999.00 134.05 1221.00 152.10 917.00 135.05 352.00 153.05 76.00 136.05 2260.00 154.15 6.00 137.05 167.00 164.05 1.00 138.10 13.00 167.10 5.00 145.05 1.00 169.05 1.00 145.80 1.00 #33: 1-(2,4-DIMETHYLPHENYL)-ETHANONE Modified: scaled Entry Number 33 from C:\DATABASE\hjf.1 CAS 000089-74-7 Melting Point -300 Boiling Point -300 Retention Index 66.849 Mol Formula Ci0H120 Moi Weight 148.088 Miscellaneous Information Aldrich: 2', 4'-DIMETH YLACETOPHENONE m/z abund. m/z abund. m/z abund. m/z abund. 26.00 18.00 39.95 51.00 55.05 28.00 68.05 1.00 26.95 331.00 41.05 122.00 56.00 1.00 70,15 0.00 28.90 26.00 42.05 21.00 57.60 19.00 70.30 0.00 29.90 0.00 43.05 733.00 57.85 13.00 71.00 2.00 33.15 0.00 48.00 1.00 59.00 73.00 72.05 70.00 33,30 0.00 48.95 10.00 61.00 30.00 73.05 165.00 33.60 35.10 36.95 37.95 38.90 m/z 79.05 80.05 81.00 81.95 84.05 85.00 86.00 87.00 88.00 89.05 90.05 126.05 127.05 128.05 129.05 130.10 131.05 133.05 134.05 135.10 136.15 143.15 0.00 0.00 19.00 67.00 578.00 abund. 1741.00 112.00 4.00 0.00 2.00 11.00 30.00 33.00 11.00 166.00 58.00 abund. 5.00 19.00 35.00 21.00 4.00 30.00 9999.00 993.00 62.00 3.00 1.00 49.90 31.00 52.00 53.00 54.00 m/z 91.05 92.00 93.05 94.05 95.00 95.95 97.00 98.00 99.05 99.95 101.05 m/z 144.10 145.05 146.10 148.15 149.15 {50.20 151.10 219.95 #34: 2-METHYLPHENOL Modified: scaled from C:\DATABASE\hjf1 Entry Number CAS 000095-48-7 Melting Point -300 Boiling Point -300 Retention Index 59.5 Mol Formula C7H80O Mol Weight 108.057 Miscellaneous Information Aldrich: o-cresol m/z 25.95 26.95 28.90 abund. 107.00 571.00 95.00 m/z 39.90 41.00 41.90 193.00 681.00 177.00 268.00 16.00 abund. 346.00 29.00 11.00 1.00 0.00 0.00 3.00 15.00 6.00 0.00 22.00 abund. 1.00 11.00 7.00 4248.00 477.00 33.00 2.00 0.00 abund. 170.00 79.00 36.00 239 61.95 63.05 64.00 65.05 65.95 m/z 102.05 103.05 104.05 105.05 106.05 107.05 108.05 109.00 110.05 111.05 113.05 m/z m/z 54.90 56.00 56.95 121.00 375.00 114.00 337.00 70.00 abund. 158.00 1253.00 342.00 6128.00 546.00 22.00 1.00 1.00 2.00 1.00 4.00 abund. abund. 167.00 7.00 3.00 73.95 75.05 76.05 77.05 78.05 m/z 114.00 115.05 116.05 117.05 118.05 119.05 120.05 121.00 122.00 123.15 125.05 m/z m/z 66.05 67.00 68.00 89.00 83.00 98.00 1765.00 587.00 abund. 2.00 158.00 32.00 67.00 24.00 73.00 8.00 1.00 1.00 0.00 0.00 abund. abund. 146.00 44.00 67.00 240 29.95 4.00 46.95 0.00 57.90 0.00 30.90 9,00 47.95 6.00 58.10 1.00 33.60 0.00 48.95 67.00 59.95 11.00 35.00 0.00 49,95 514.00 60.95 75.00 35.95 8.00 50.95 968.00 62.05 174.00 36.90 126.00 52.05 516.00 63.05 447.00 37.90 288.00 53.05 840.00 64.00 139.00 39.00 1094.00 54.00 523.00 65.05 238.00 m/z abund. m/z abund. m/z abund. 77.05 2758.00 89,05 1227.00 103.05 2.00 78.05 629.00 90.05 2233.00 105.05 65.00 79.05 3011.00 91.05 633.00 107.05 8088.00 80.05 1321.00 92.05 52.00 108.05 9999.00 81.05 146.00 93.05 19.00 109.05 782.00 82.00 27.00 94.05 3.00 110.05 45.00 83.10 2.00 95.00 1.00 111.10 2.00 84.00 6.00 95.35 0.00 115.05 1.00 85.05 19.00 95.95 0.00 116.05 0.00 86.00 29.00 101.00 2.00 121.05 1.00 87.00 22.00 102.10 1.00 124.55 0.00 m/z abund. m/z abund. m/z abund. 165.15 1.00 166.20 1.00 167.15 2.00 170.10 1,00 176.05 0.00 181.00 1.00 183.10 1.00 #35: BENZENEETHANOL Modified: scaled Entry Number 35 from C:\DATABASE\hjf.1 CAS 000060- 12-8 Melting Point -300 Boiling Point -300 Retention Index 60.179 Mo! Formula C8H100 Mol Weight 122.072 Miscellaneous Information Aldrich: phenethyl alcohoi m/z abund. m/z abund. m/z abund. 25.90 23.00 38.90 665.00 53.05 57.00 27.00 119.00 40.00 57.00 53.95 2.00 28.90 70.00 41.05 163.00 54.95 11.00 29.95 11.00 42.00 12.00 56.00 1,00 68.95 70.00 71.15 72.00 73.00 74.00 75.00 76.05 m/z 128.10 129.10 132.00 133.05 141.05 144.15 145.95 151.20 152.10 153.05 155.05 m/z m/z 64.05 65.00 66.00 67.00 4.00 1.00 0.00 3.00 35.00 129.00 65.00 62.00 abund. 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 abund. abund. 101.00 1767.00 116.00 6.00 241 30.90 286.00 46.95 1.00 57.00 1.00 32.85 2.00 47.85 0.00 58.00 1.00 33.75 0.00 48.10 1.00 59.00 7.00 34.10 1.00 48.95 18.00 60.00 12.00 35.95 1.00 49.90 231.00 60.90 38.00 36.95 31.00 50.95 546.00 62.00 114.00 37.90 91.00 52.00 136.00 63.00 373.00 m/z abund. m/z abund. m/z abund. 76.05 50.00 86.00 22.00 98.05 6.00 77.05 466.00 87.00 18.00 99.05 2.00 78.05 388.00 88.05 3.00 101.00 8.00 79.05 91.00 89.05 297.00 102.05 51.00 80.05 3.00 91.05 9999.00 103.05 262.00 81.05 2.00 92.05 6431.00 104.05 196.00 82.00 0.00 93.05 485.00 105.05 47.00 82.80 0.00 94.05 18.00 106.05 4.00 83.05 0.00 95.05 2.00 109.90 0.00 84.05 2.00 96.00 0.00 114.90 0.00 85.00 11.00 97.00 1.00 115.10 1.00 m/z abund. m/z abund. m/z abund. 129.15 0.00 166.15 0.00 132.15 0.00 167.20 0.00 133.05 0.00 169.05 0.00 135.10 1.00 180.95 0.00 141.10 1.00 195.20 2.00 152.15 0.00 153.10 1.00 154.00 0.00 154.20 0.00 164.05 0.00 165.05 1.00 #36: 1-(3,4-DIMETHYLPHENYL)-ETHANONE Modified: scaled Entry Number 36 from CADATABASE\hjf.i CAS 003637-01-2 Melting Point -300 Boiling Point -300 Retention Index 72.689 Mol Formula C10H120 Mol Weight 148.088 Miscellaneous Information Aldrich: 3'4'DIMETHYLACETOPHENONE m/z abund. m/z abund. m/z abund. 25.95 17.00 39.90 47.00 55.00 19.00 68.00 69.95 70.85 71.95 73.00 74.00 75.05 116.10 117.10 118.10 119.00 120.05 122.05 123.05 124,10 125.10 127.00 128.10 m/z m/z 68.05 2.00 0.00 0.00 1.00 12.00 68.00 51.00 abund. 0.00 2.00 2.00 6.00 35.00 2939.00 255.00 16.00 1.00 0.00 1.00 abund. abund. 1.00 26.95 28.90 32.80 33.95 34.60 35.55 35.90 36.90 37.90 38.90 m/z 80.05 81.05 81.90 84.00 85.00 86.00 87.05 88.00 89.05 90.05 91.05 m/z 124.05 126.05 127.05 128.10 129.05 130.10 131.05 133.05 134.05 135.05 136.10 #37; 2,6-DIMETHYL-4-NITROPHENOL 312.00 23.00 0.00 0.00 0.00 0.00 0.00 16.00 63.00 542.00 abund. 106.00 3,00 0.00 1.00 9.00 25.00 28.00 9.00 163.00 60.00 272.00 abund. 0.00 3.00 7.00 12.00 5.00 1.00 64.00 9999.00 1007.00 61.00 3.00 Modified: scaled Entry Number CAS 002423-71-4 Melting Point -300 Boiling Point -300 Retention Index 89.31 Mol Formula C8H9NO3 Mol Weight 167.057 m/z abund. m/z 40.95 42.05 42.90 47.80 49,05 49,95 51.05 52.00 53.05 54.00 m/z 92.05 93.05 94.00 95.05 96.05 97.00 98.00 99.00 100.00 101.05 102.05 m/z 137.05 143.10 144.20 145.15 146.15 148.20 149.20 150.15 151.10 152.05 155.05 from C:\DATABASE\hjfl 123.00 25.00 735.00 0.00 10.00 207.00 653.00 154.00 249.00 15.00 abund. 23.00 7.00 0.00 0.00 0.00 3.00 18.00 6.00 0.00 19.00 149.00 abund. 1.00 1.00 0.00 3.00 6.00 4124.00 458.00 33.00 2.00 0.00 0.00 abund. 242 55.95 57.50 57.80 59.00 60.95 62.00 63.05 64.05 65.05 65.90 m/z 103.05 104.05 105.05 106.05 107.05 108.05 109.00 110.05 111.05 113.05 114.00 m/z 211.20 m/z 1.00 13.00 5.00 93.00 26.00 108.00 357.00 86.00 306.00 56.00 abund. 1196.00 313.00 5425.00 480.00 17.00 0.00 1.00 1.00 1.00 2.00 2.00 abund. 0.00 abund. 69.80 71.00 72.05 73.05 74.00 75.05 76.05 717.05 78.05 79.05 m/z 115.05 116.05 117.05 118.05 119.05 120.10 121.05 122.10 123.05 123.15 123.30 m/z m/z 0.00 1.00 2.00 19.00 89.00 83.00 92.00 1713.00 543.00 1634.00 abund. 79.00 16.00 33.00 15.00 88.00 9.00 1.00 0.00 0.00 0.00 0.00 abund. abund. 25.95 27.00 28.90 29.90 32.95 33.90 34.90 35.15 35.95 36.90 37.90 74.05 75.05 76.00 77.05 78.05 79.05 80.05 81.05 82.05 83.05 84.00 m/z 119.05 120.05 121.05 122.05 123.05 124.05 125.10 126.15 127.10 128.10 129.10 170.15 171.15 175.20 178.10 179.10 181.05 182.30 183.20 186.05 189.20 191.15 60.00 543.00 88.00 323.00 0.00 1.00 1.00 0.00 2.00 66.00 206.00 abund. 115.00 119.00 75.00 5798.00 844.00 681.00 107.00 1063.00 81.00 18.00 7.00 abund. 248.00 463.00 919.00 145.00 17.00 3.00 1.00 0.00 1.00 1.00 2.00 abund. 8.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 38.90 40.00 41.05 42.05 43.00 45.90 46.80 47.05 47.90 48.95 49.90 85.05 86.05 87.05 88.05 89.05 91.05 92.05 93.05 94.05 95.05 96.05 m/z 130.05 132.05 133.05 134.05 135.05 136.15 137.05 138.05 139.20 140.05 141.10 m/z 193.05 194.20 196.20 198.20 205.20 207.05 209.05 220.10 1429.00 247.00 742.00 64.00 717.00 24.00 2.00 2.00 3.00 26.00 346.00 abund. 27.00 57.00 53.00 14.00 184.00 5130.00 531.00 758.00 272.00 78.00 20.00 abund. 1.00 5.00 2.00 47.00 54.00 96.00 2946.00 267.00 23.00 2.00 0.00 abund. 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 243 51.00 52.05 53.05 54.05 55.05 56.05 57.05 58.95 59.95 60.90 62.05 m/z 97.05 98.05 99.05 100.05 101.05 102.05 103.05 104.05 105.05 106.05 107.05 m/z 143.05 145.20 146.10 147.05 148.15 149,20 150.05 151.10 152.05 153.10 154.20 nvV/z 1003.00 436.00 1549.00 113.00 431.00 26.00 12.00 13.00 6.00 73.00 237.00 abund. 4.00 12.00 6.00 0.00 26.00 144.00 505.00 59.00 74.00 60.00 127.00 abund. 0.00 1.00 1.00 2.00 2.00 6.00 120.00 342.00 53.00 6.00 0.00 abund. 63.00 64.05 65.05 66.05 67.05 68.05 69.00 70.05 71.05 72.05 73.00 108.05 109.05 110.05 111.10 112.10 113.10 114.05 115.05 116.05 117.05 118.05 m/z 155.20 159.20 160.15 162.15 163.10 164.05 165.05 166.20 167.05 168.05 169.05 m/z 605.00 200.00 1547.00 318.00 587.00 106.00 180.00 13.00 3.00 0.00 18.00 abund. 122.00 556.00 44.00 4.00 1.00 0.00 0.00 1.00 11.00 6.00 24.00 abund. 0.00 1.00 1.00 2.00 2.00 14.00 21.00 74.00 9999.00 1083.00 114.00 abund. 244 #38: 3-ACETYL-2,5-DIMETHYLFURAN Modified: scaled Entry Number 38 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 54.219 Mol Formula C8H1002 Mol Weight 138.068 m/z abund. m/z abund. m/z, abund. m/z abund. 25.90 48.00 39.90 67.00 54.95 61.00 66.00 54.00 26.90 266.00 41.00 276.00 56.00 4.00 67.05 353.00 28.95 26.00 42.00 186.00 57.00 2.00 68.05 28.00 29.90 1.00 42.90 6916.00 57.65 0.00 69.00 156.00 30.95 4.00 47,50 32.00 58.00 1.00 70.95 1.00 32.85 2.00 48.95 42.00 58.95 3.00 71.75 1.00 34.75 1.00 49,90 328.00 60.05 1.00 72.05 0.00 35.95 2.00 50.90 441.00 = 61.00 131.00 73.00 7.00 36.85 38.00 52.00 345.00 63.00 79.00 74.05 28.00 37.90 78.00 53.00 1316.00 64.00 19.00 75.05 12.00 38.95 366.00 54.00 79.00 65.05 185.00 76.05 8.00 m/z abund. m/z abund. m/z abund. m/z abund. 77.05 103.00 87.15 0.00 97.05 7.00 110.10 8.00 78.00 30.00 87.30 0.00 98.05 1.00 111.10 2.00 79.00 110.00 88.15 0.00 99.15 0.00 112.05 0.00 80.00 70.00 89.05 3.00 101.30 0.00 118.05 2.00 81.05 3312.00 90.05 3.00 102.05 0.00 119.00 59.00 82.05 185.00 91.05 44.00 103.05 0.00 120.05 14.00 83.05 12.00 92.05 9.00 105.00 15.00 121.05 26.00 84.00 2.00 93.05 34.00 106.10 2.00 122.05 188.00 85.05 2.00 94.05 209.00 107.05 8.00 123.05 9999.00 85.95 1.00 95.05 881.00 108.05 15.00 124.05 760.00 87.05 0.00 96.05 89.00 109.05 84.00 125.05 63.00 m/z abund. m/z abund. m/z abund. m/z abund. 126.05 4.00 150.05 0.00 129.90 0.00 176.20 0.00 135.05 6.00 220.05 0.00 136.05 28.00 137.05 234.00 138.05 6036.00 139.10 542,00 140.05 46.00 141.10 3.00 147.20 0.00 148.05 0.00 245 #39: 1-(33-METHYLPHENYL)-ETHANONE Modified: scaled Entry Number 39 from C:\DATABASE\hjf.1 CAS 000585-74-0 Melting Point -300 Boiling Point -300 Retention Index 62.31 Mol Formula C9H100 Mol Weight 134.073 Miscellaneous Information Aldrich: 3'- methylacetophenone m/z abund. m/z, abund. m/z abund. m/z abund. 25.95 19.00 39.95 71.00 53.05 71.00 65.05 1993.00 26.95 125.00 41.05 199.00 54.05 3.00 66.05 119.00 28.90 4.00 42.05 41.00 55.05 7.00 67.00 7.00 33.30 0.00 43.00 1165.00 55.80 1.00 67.95 0.00 34.40 0.00 44.95 55.00 56.10 0.00 70.65 0.00 34.65 0.00 46.75 1.00 57.45 7.00 71.45 0.00 35.05 0.00 47.95 1.00 59.05 114.00 72.00 1.00 35.95 1.00 48.95 18.00 60.90 65.00 73.00 18.00 36.90 36.00 49.90 249.00 62.05 220.00 74.05 88.00 37.90 117.00 51.00 444.00 63.05 655.00 75.05 68.00 38.90 881.00 52.05 101.00 64.05 180.00 76.05 55.00 m/z abund. m/z abund. m/z abund. m/z abund. 77.05 221.00 89.05 653.00 102.05 21.00 115.05 31.00 78.05 62.00 90.05 311.00 103.05 71.00 116.05 5.00 79.05 65.00 91.05 8499.00 104.05 25.00 117.05 22.00 80.05 4.00 92.05 691.00 105.05 48.00 119.05 9999.00 80.95 1.00 93.05 25.00 106.10 4.00 120.05 902.00 82.05 0.00 94.05 1.00 107.10 1.00 121.05 54.00 84.00 5.00 96.15 0.00 109.05 3.00 122,05 3.00 85.00 26.00 97.05 3.00 110.10 2.00 128.15 0.00 86.05 57.00 98.00 7.00 111.05 1.00 131.05 7.00 87.00 47.00 99.00 1.00 113.05 3.00 132.05 7.00 88.10 17.00 101.00 4.00 114.00 2.00 133.15 66.00 m/z abund. m/z abund. m/z abund. m/z, abund. 134.05 3949.00 135.05 418.00 136.10 28.00 137.10 2,00 138.15 0.00 147.15 1.00 148.05 0.00 206.95 0.00 246 #40: 1,2-BENZENEDICARBOXYLIC ACID Modified: scaled Entry Number 40 from CADATABASE\hjf.1 CAS 000088-99-3 Melting Point -300 Boiling Point -300 Retention Index 79.23 Mol Formula C8H604 Mol Weight 166.026 Miscellaneous Information Aldrich: phthalic acid m/z abund. m/z abund. m/z abund. 25.95 71.00 40.95 3.00 = 557.00 1.00 28.90 14.00 42.15 3.00 57.80 2.00 30.00 0.00 47.90 57.00 59.85 58.00 31.00 27.00 48.90 465.00 60.95 169.00 33.75 2.00 49.95 4870.00 61.95 108.00 34,55 1.00 50.95 306.00 63.00 108.00 36.00 84.00 51.95 672.00 64.00 34.00 36.95 829.00 52.90 155.00 64.95 25.00 37.90 1254.00 54.00 5.00 65.95 46.00 38.90 132.00 54.65 1.00 66.85 1.00 39.90 3.00 56.10 3.00 67.15 1.00 m/z abund. m/z abund. m/z abund. 81.90 1.00 93.00 4.00 122.30 1.00 83.15 1.00 94.05 1.00 132.00 1.00 83.95 15,00 101.00 12.00 134.05 2.00 85.00 15.00 102.05 6.00 148.05 3061.00 86.00 13.00 104.05 9999.00 149.05 278.00 87.05 4.00 105.05 782.00 150.00 28.00 89.00 1.00 106.05 46.00 150.95 1.00 89.30 1.00 107.05 4.00 151.05 1.00 90.00 4.00 111.90 1.00 151.20 1.00 91.05 5.00 119.05 1.00 168.10 3.00 92.05 14.00 120.00 1.00 170.10 5.00 #41: 1,4-DIMETHOXYBENZENE Modified: scaled Entry Number 41 from C:\DATABASE\hjf.l CAS 000 150-78-7 Melting Point -300 Boiling Point -300 Retention Index 60.189 Mol Formula C8H1002 Mol Weight 138.068 m/z 67.90 70.40 72.00 72.95 74.05 75.05 76.05 77.05 78.05 79.00 81.40 181.20 196.15 abund. 2.00 1.00 41.00 427.00 1733.00 1181.00 8971.00 746.00 30.00 4.00 1.00 abund. 1.00 6.00 247 m/z abund. m/z abund, m/z abund. m/z abund. 25.90 226.00 41.00 1102.00 56.00 5.00 68.90 131.00 26.90 85.00 42.00 47.00 57.00 2.00 70.95 1.00 28.90 61.00 46.95 0.00 58.90 3.00 71.05 0.00 29.90 8.00 47.95 1.00 59.95 6.00 71.80 0.00 30.95 13.00 48.90 21.00 60.90 68.00 72.05 0.00 34.15 0.00 49.90 283.00 62.00 197.00 72.95 19.00 35.90 2.00 50.90 403.00 63.00 691.00 73.95 102.00 36.90 61.00 52.00 554.00 64.05 733.00 75.00 52.00 37.90 245.00 52.90 373.00 65.05 657.00 76.05 61.00 38.90 382.00 53.90 369.00 66.05 117.00 = 77.05 454.00 40.00 33.00 54.90 73.00 67.05 208.00 = 78.05 62.00 m/z abund. m/z, abund. m/z abund. m/z abund. 79.05 248.00 90.00 1.00 104,05 0.00 117.05 0.00 80.05 470.00 91.05 1.00 105,05 8.00 120.05 1.00 81.05 36.00 92.05 411.00 106.10 0.00 121.10 1.00 82.00 105.00 93.05 38.00 107.00 166.00 123.05 9999.00 82.95 5.00 94.00 35.00 108.05 165.00 124.05 775.00 84,00 1.00 95.05 2993.00 109.05 40.00 125.05 63.00 85.00 5.00 96.05 191.00 110.05 7.00 126.05 4.00 85.95 1.00 97.00 11.00 111.05 1.00 135.05 16.00 87.15 0.00 97.85 0.00 112.05 0.00 136.25 2.00 89.05 0.00 98.10 1.00 112.65 0.00 138.05 8163.00 89.30 0.00 102.90 0.00 114.10 1.00 139.05 699.00 m/z abund. m/z abund. m/z abund. m/z abund. 140,05 57.00 141.15 4.00 151.10 0.00 152.05 0.00 161.10 0.00 164.05 0.00 176.05 1.00 230.20 0.00 #42: 1-(2-HYDROXY-5-METHYLPHENYL)-ETHANONE Modified: scaled Entry Number 42 from C:\DATABASE\hjf.1 CAS 001450-72-2 Melting Point -300 Boiling Point -300 Retention Index 69.599 Mol Formula C9H1002 Mol Weight 150.068 Miscellaneous Information Aldrich: 2'-hydroxy-5'- methylacetophenone m/z 25.90 26.90 28.90 29.90 30.95 32.95 34.10 34.65 34.95 35.90 36.90 m/z 75.05 76.00 77.05 78.05 79.05 80.05 81.00 82.00 83.00 84.05 85.05 m/z 121.05 122.05 123.05 128.30 129.05 131.05 132.05 133.05 135.05 136.05 137.05 abund. 39.00 268.00 54.00 2.00 9.00 1.00 0.00 0.00 1.00 2.00 28.00 abund. 128.00 56.00 1950.00 453.00 669.00 55.00 33.00 4.00 1.00 2.00 8.00 abund. 42.00 5.00 0.00 0.00 1.00 262.00 74.00 19.00 9999.00 873.00 69.00 m/z 37.90 38.90 39,90 40.90 42.00 42.90 45.90 46.95 47.95 48.95 49,90 m/z 86.05 87.05 88.05 89.00 90.05 91.05 92.05 93.05 94.05 95.05 96.00 m/z 138.05 139.10 141.15 142.20 145.05 146.20 147.05 148.05 150.05 151.05 152.10 abund. 82.00 454.00 47.00 68.00 44.00 1063.00 2.00 7.00 3.00 22.00 233.00 abund. 16.00 16.00 7.00 68.00 32.00 152.00 23.00 36.00 6.00 3,00 1.00 abund. 4.00 0.00 1.00 1.00 0.00 0.00 5.00 20.00 5591.00 532.00 43.00 248 m/z 50.90 52.05 52.95 53.80 54.95 56.00 57.00 58.90 60.05 61.00 62.00 m/z 97.00 98.05 99.05 101.05 102.00 103.05 104.00 105.05 106.00 107.05 108.05 m/z 153.10 159.20 161.10 165.20 176.20 209.20 abund. 612.00 287.00 567.00 43.00 132.00 5.00 3.00 15.00 22.00 61.00 89.00 abund. 1.00 4.00 1.00 8.00 29.00 111.00 65.00 177.00 116.00 2278.00 199.00 abund. 3.00 0.00 1.00 0.00 0.00 1.00 m/z 63.00 64.00 65.05 66.00 67.05 68.90 70.00 71.05 71.95 73.00 74.05 m/z 109.00 110.10 111.10 113.05 114.00 115.05 116.10 117.05 118.05 119.05 120.05 m/z abund. 224.00 50.00 119.00 58.00 230.00 4.00 1.00 1.00 1.00 13.00 80.00 abund. 12.00 1.00 0.00 1.00 0.00 2.00 1.00 1.00 3.00 9.00 6.00 abund. 249 #43; 1-(4-HYDROXY-3-NITROPHENYL)-ETHANONE Modified: scaled Entry Number 43 from C:ADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 84,39 Mol Formula C8H7NO4 Mol Weight 181.037 Miscellaneous Information Aldrich: 4'-hydroxy-3'-nitroacetophenone m/z abund. m/z abund. m/z abund. m/z abund. 25.95 35.00 39.90 18.00 53.90 38.00 68.05 9.00 26.95 72.00 40.95 20.00 54.95 46.00 70.05 4.00 28.90 32.00 42.05 74.00 56.05 1.00 72.05 1.00 29.90 109.00 42.90 2253.00 60.00 11.00 73.00 20.00 30.90 2.00 46.90 2.00 61.00 109.00 74.05 75.00 32.95 1.00 48.00 5.00 62.00 357.00 75.00 73.00 33.90 0.00 48.90 30.00 63.00 866.00 76.05 65.00 35.90 1.00 49.90 202.00 64.05 409.00 77.05 334.00 36.85 83.00 50.95 358.00 65.05 158.00 78.05 97.00 37.90 205.00 52.00 188.00 66.00 74.00 79.05 134.00 38.95 275.00 52.90 619.00 67.05 32.00 80.05 100.00 m/z abund. m/z abund. m/z abund. m/z abund. 81.00 17.00 92.05 1021.00 105.05 49,00 117.05 3.00 82.05 4.00 93.05 192.00 106.05 64,00 118.05 12.00 83.05 3.00 94.05 41.00 107.05 61.00 119.05 225.00 84.05 3.00 95.05 9.00 108.05 408.00 120.05 5037.00 85.05 0.00 96.05 1.00 109.05 31.00 121.05 429.00 86.00 11.00 98.05 2.00 110.05 5.00 122.05 46.00 87.05 9.00 99.10 1.00 111.10 0.00 123.05 6.00 88.05 5.00 100.95 2.00 113.10 3.00 124.05 1.00 89.00 28.00 102.05 2.00 114.05 0.00 125,10 1.00 90.00 28.00 103.05 5.00 115.10 2.00 127.15 2.00 91.05 492.00 104.05 11.00 116.05 1.00 128.15 1.00 m/z abund. mn/z abund. m/z abund. m/z abund. 129.05 0.00 142.20 0.00 154.10 1.00 168.05 115.00 130.05 0.00 144.20 0.00 155.20 2.00 169.05 10.00 131.05 0.00 145.00 1.00 156.20 0.00 170.10 1.00 132.05 1.00 146.05 6.00 159.05 0.00 177.05 1.00 133.05 5.00 147.10 3.00 160.15 1.00 178.15 1,00 134.05 12.00 148.05 17.00 161.10 2.00 179.15 4.00 135.05 28.00 149.05 217.00 162.05 1.00 181.05 2719.00 136.05 142.00 150.05 125.00 163.05 2.00 182.05 275.00 137.05 13.00 151.05 46.00 164.05 8.00 183.05 34.00 138.05 12.00 152.05 16.00 166.05 9999.00 184.10 3.00 250 139.05 4.00 153.05 2.00 167.05 841.00 m/z abund. m/z abund. m/z abund. 194.15 2.00 207.05 0.00 210.25 1.00 211.25 1.00 220.20 0.00 224.30 2.00 225.30 2.00 226.20 0.00 #44: A-METHYLBENZENE METHANOL Modified: scaled Entry Number 44 from C:\DATABASE\hjf.1 CAS 000098-85-1 Melting Point -300 Boiling Point -300 Retention Index 55.77 Mol Formula C8H100 Mol Weight 122.072 Miscellaneous Information Aldrich: sec-phenethyl alcohol m/z abund. m/z abund. m/z abund. 25.90 46.00 38.90 585.00 51.95 465.00 26.95 379.00 39.90 50.00 53.40 672.00 28.90 197.00 40.95 55.00 54,90 32.00 29.90 4.00 42.90 2747.00 55.95 2.00 33.00 0.00 44.90 272.00 56.95 1.00 33.40 0.00 45.90 3.00 59.00 15.00 34.10 1.00 46.90 3.00 60.00 103.00 34.60 1.00 48.00 3.00 60.90 48.00 35.95 3.00 48.95 32.00 61.90 119.00 36.95 50.00 49.90 680.00 62.90 283.00 37.95 138.00 50.90 1863.00 64.00 50.00 m/z abund, m/z abund. m/z abund. 74.95 147.00 85.95 19.00 97.00 4.00 76.00 198.00 87.00 20.00 98.00 15.00 77.05 4584.00 87.95 5.00 98.95 5.00 78.05 1965.00 89.05 89.00 101.00 15.00 79.05 8859.00 90.00 19.00 102.05 113.00 80.05 589.00 91.05 252.00 103.05 453.00 81.00 22.00 92.05 23.00 104.05 394.00 81.95 2.00 93.00 37.00 105.05 1060.00 83.00 0.00 94.05 8.00 107.05 9999.00 83.90 3.00 94.95 3.00 108.05 753.00 193.20 m/z 65.05 66.00 67.00 67.95 69.95 70.30 7TLAS 71.30 72.00 72.90 73.90 m/z 110.05 114.80 115.10 117.05 118.05 118.95 120.05 121.05 122.05 123.05 0.00 abund. abund. 193.00 30.00 8.00 5.00 0.00 0.00 0.00 0.00 2.00 42.00 230.00 abund. 3.00 0.00 0.00 0.00 2.00 2.00 56.00 488.00 3541.00 299.00 251 85.00 10.00 95.95 1.00 109.00 46.00 m/z abund. m/z abund. m/z abund. 125.05 1.00 219.95 0.00 127.15 0.00 128.05 1.00 129.05 1.00 133.05 0.00 155.10 4.00 155.95 0.00 163.95 0.00 166.05 0.00 181.00 1.00 211.05 2.00 #45: 3-METHYBENZENE METHANOL Modified: scaled Entry Number 45 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 61.909 Mol Formula C8H100 Mol Weight 122.072 Miscellaneous Information Aldrich: 3- methylbenzylalcohol m/z abund. m/z abund. m/z abund. 25.95 49.00 39.90 165.00 51.90 318.00 26.90 470.00 40.95 377.00 52.95 368.00 28.90 228.00 41,95 27.00 53.90 30.00 29.95 18.00 44.90 43.00 54.90 87.00 30.90 183.00 45.90 56.00 55.95 4.00 32.95 2.00 46,90 17.00 56.95 5.00 33.95 0.00 47.75 5.00 58,95 82.00 35.95 2.00 48.00 0.00 60.05 722.00 36.90 73.00 48.95 39.00 61.90 309.00 37.90 222.00 49.90 461.00 62.90 824.00 38.90 1500.00 50.90 1174.00 64.00 185.00 m/z abund. m/z abund. m/z abund. 76.00 126.00 87.00 54.00 96.95 4.00 77.05 4568.00 88.00 14.00 97.95 15.00 78.05 1122.00 89.05 456.00 98.95 4.00 79.05 5253.00 90.05 145.00 101.00 14.00 80.05 349.00 91.05 5278.00 102.05 119.00 81.00 32.00 92.05 554.00 103.05 777.00 124.05 m/z m/z 65.00 66.00 67.00 68.00 69.95 70.90 71.10 71.90 72.90 73.95 75.00 109.95 111.15 115.05 116.05 117.05 118.05 20.00 abund. abund. 1828.00 188.00 39.00 11.00 1.00 1.00 0.00 2.00 24.00 142.00 107.00 abund. 2.00 0.00 1.00 2.00 3.00 3,00 81.95 83.00 84.00 84.95 85.95 124.05 125.05 127.30 128.10 129.10 132.00 132.95 134.05 141.15 142.05 152.05 #46: 2-ISOPROPYLPHENOL 5.00 1.00 9.00 34.00 67.00 abund. 55.00 4,00 0.00 2.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 Modified: scaled 93.05 94.05 95.00 95.95 96.10 m/z 153.05 154.10 167.05 169.00 170.15 181.00 183.15 from Entry Number CAS 000088-69-7 Melting Point -300 Boiling Point -300 Retention Index 68.42 Mol Formula C9H120 Mol Weight 136.088 m/z abund. m/z 25.90 25.00 40.90 26.90 227.00 41.95 28.90 44.00 44,95 29.90 0.00 45.85 32.95 1.00 47.85 34.10 0.00 48.95 36.00 1.00 49.90 36.90 23.00 50.90 37.90 90.00 51.90 38.90 645.00 52.90 39.90 88.00 53.90 m/z abund. m/z 81.00 16.00 92.05 81.95 2.00 93.05 83.00 1.00 94.05 84.00 1.00 95.05 84.95 5.00 96.05 4772.00 104.05 385.00 105.05 21.00 107.05 2.00 108.05 0.00 109.00 abund. m/z 1.00 2.00 0.00 4.00 1.00 1.00 1.00 CADATABASE\hjf.1 abund. m/z 270.00 54.90 22.00 56.00 42.00 57.35 53.00 59.00 1.00 60.40 9,00 61.90 140.00 62.90 478.00 64.05 114.00 65.00 192.00 66.00 19.00 67.00 abund. m/z 175.00 104.05 809.00 105.05 149.00 106.05 95.00 107.05 6.00 108.05 252 1541.00 1095.00 7405.00 562.00 34.00 abund. abund. 136.00 6.00 27.00 59.00 174.00 76.00 234.00 76.00 488.00 157.00 175.00 abund. 178.00 52.00 7.00 279.00 26.00 119.05 120.05 121.05 122.05 123.05 m/z m/z 70.00 71.00 7215 72.95 73.90 74.90 76.05 77.00 78.05 79.05 80.00 m/z 115.05 116.05 117.05 118.00 119.05 457.00 216.00 1504.00 9999.00 850.00 abund. abund. 1.00 0.00 0.00 6.00 52.00 95.00 73.00 1696.00 219.00 135.00 11.00 abund. 240.00 49.00 57.00 23.00 129.00 253 85.95 12.00 97.00 1.00 109.05 4.00 121.05 9999.00 86.95 14.00 98.00 6.00 109.95 1.00 122.05 907.00 88.05 6.00 99.05 2.00 111.05 1.00 123.05 58.00 89.05 123.00 101.05 48.00 111.95 0.00 124.05 3.00 90.05 45.00 102.05 215.00 113.05 3.00 127.10 0.00 91.05 1479.00 103.05 2024.00 114.00 2.00 128.10 0.00 m/z abund. m/z abund. m/z, abund. m/z abund. 129.05 0.00 145.05 0.00 131.00 5.00 146.95 0.00 132.05 1.00 150.00 0.00 133.05 10.00 150.20 0.00 134.05 9.00 153.05 1.00 136.05 4058.00 154.05 0.00 137.05 399.00 155.20 0.00 138.05 26.00 165.20 0.00 139.15 2.00 171.05 2.00 141.10 1.00 172.05 0.00 142.10 1.00 #47; 2,3-DIMETHOXYTOLUENE Modified: scaled Entry Number 47 from C:\DATABASE\hjf.1 CAS 004463-33-6 Melting Point -300 Boiling Point -300 Retention Index 59.84 Mol Formula C9H1202 Mol Weight 152.082 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 53.00 38.90 1060.00 53.90 54.00 64.00 127.00 26.90 174.00 39.90 357.00 54.90 169.00 64.95 1269.00 28.90 50.00 40.90 262.00 55.95 8.00 66.00 1066.00 29.95 7.00 41.95 22.00 57.00 6.00 67.00 111.00 30.90 33.00 46.90 30.00 57.60 0.00 68.00 29.00 32.85 36.00 47.80 0.00 57.85 1.00 68.90 24.00 34.30 0.00 48.90 18.00 58.95 6.00 69.95 1.00 35.10 0.00 49.90 248.00 59.90 3.00 70.90 1.00 35.85 0.00 50.90 608.00 60.90 35.00 71.55 0.00 36.90 44.00 51.90 321.00 61.90 109.00 71.90 0.00 37.90 149.00 52.95 498.00 62.90 317.00 72,95 8.00 m/z abund. m/z abund. m/z abund. m/z abund. 73.90 54.00 84.90 5.00 96.05 8.00 110.05 255.00 74.90 37.00 86.00 12.00 97.10 1.00 111.05 15.00 76.00 80.00 86.95 9.00 100.90 1.00 112.05 2.00 77.00 1693.00 88.05 1.00 102.05 3.00 117.10 1.00 78.05 79.05 80.05 81.05 82.05 83.05 83.95 125.10 131.95 133.05 134.05 135.05 136.05 137.05 138.05 139.05 140.05 149.05 456.00 1448.00 115.00 1126.00 72.00 8.00 2.00 abund. 1,00 1.00 3.00 1.00 149.00 262.00 5195.00 460.00 37.00 3.00 3.00 89.00 90.00 91.05 92.05 93.00 94.05 95.00 m/z 150.10 152.05 153.05 154.05 155.10 197.95 214.10 228.15 147.00 88.00 2312.00 217.00 213.00 1400.00 112.00 abund. 1.00 9999.00 979.00 82.00 5.00 0.00 2.00 1.00 #48: 3-METHOXYACETOPHENONE Modified: scaled from C:ADATABASE\hjf.1 Entry Number 48 CAS 000586-37-8 Melting Point -300 Boiling Point -300 Retention Index 72.579 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z 25.90 19.00 37.90 26.90 81.00 38.90 28.90 17.00 39,90 29,90 0.00 40.95 33.55 0.00 42.00 33.85 0.00 42.90 34.15 0.00 47.85 34.65 0.00 48.05 34.95 0.00 48.90 35.95 2.00 49.90 36.90 $2.00 50.90 m/z abund. m/z 73.90 161.00 84.95 74.95 127.00 85.95 abund. 236.00 324.00 15.00 25.00 50.00 1605.00 1.00 0.00 25.00 420.00 401.00 abund. 7.00 12.00 254 103.05 104.05 105.00 106.05 107.05 108.05 109.05 m/z 51.90 52.90 53.90 54.95 56.00 56.95 57.75 58.30 59.00 59.95 60.90 96.00 96.80 6.00 2.00 240.00 116.00 605.00 105.00 3304.00 abund. abund. 107.00 137.00 9.00 14.00 2.00 1.00 0.00 0.00 2.00 5.00 56.00 abund. 0.00 0.00 118.05 119.00 120.05 121.05 122.00 123.00 124.05 m/z 61.90 62.90 64.00 64.95 65.95 67.05 67.35 70.55 71.15 71.95 72.95 m/z 107.05 108.05 7.00 28.00 9.00 114.00 371.00 41.00 5.00 abund. abund. 176.00 870.00 1041.00 332.00 53.00 18.00 3.00 0.00 0.00 1.00 25.00 abund. 4604.00 381.00 76.00 351.00 87.00 77.05 3318.00 88.00 78.05 452.00 89.00 79.05 246.00 90.05 80.05 17.00 91.05 81.00 3.00 92.05 81.95 1.00 93.00 83.05 0.00 94.00 83.95 1.00 95.00 m/z abund. m/z 122.00 6.00 136.05 123.05 0.00 137.05 124.05 0.00 138.05 124.90 0.00 146.95 125.10 1.00 147.05 127.15 0.00 147.20 127.90 0.00 148.05 128.15 0.00 150.05 132.00 0.00 151.05 133.05 161.00 152.05 135.05 9999.00 153.05 9.00 4.00 58.00 19.00 225.00 1577.00 139.00 8.00 1.00 abund. 871.00 68.00 5.00 0.00 0.00 0.00 50.00 6178.00 604.00 50.00 3.00 255 96.90 97.05 97.95 99.05 101.05 102.00 103.05 104.05 105.05 169.00 199,20 215.10 0.00 0.00 4.00 2.00 3.00 7.00 22.00 35.00 96.00 abund. 0.00 0.00 1.00 #49: 4-METHYL-1,2-BENZENEDICARBOXYLIC ACID Modified: scaled Entry Number 49 from C:\DATABASE\hjf.| CAS 0043 16-23-8 Meiting Point -300 Boiling Point -300 Retention Index 83.84 Mol Formula C9H804 Mol Weight 180.042 Miscellaneous Information Aldrich: 4-methylphthalic acid m/z abund. m/z 25.90 55.00 37.90 26.90 121.00 38.90 27.90 15.00 39.90 28.90 5.00 40.90 30.90 7.00 42.90 32.80 1.00 43,90 33.40 1.00 44,90 33.80 1.00 46.95 34.10 0.00 47.90 35.95 19.00 48.90 36.90 252.00 49.90 abund. 366.00 1042.00 227.00 9.00 598.00 198.00 782.00 1.00 19.00 138.00 779.00 m/z 50.90 51.90 52.90 53.90 55.65 56.90 58.05 58.90 59.90 60.90 61.90 abund. 590.00 71.00 113.00 5.00 1.00 10.00 34.00 91.00 56.00 395.00 1006.00 109.05 110.10 115.05 116.05 117.00 118.05 119,00 120.05 121.05 m/z m/z 62.90 64.05 64.95 65.90 67.00 71.95 72.90 73.90 74.95 75.95 76.90 23.00 2.00 2.00 2.00 2.00 5.00 52.00 41.00 45.00 abund. abund. 2521.00 837.00 63.00 16.00 1.00 9.00 103.00 382.00 293.00 54.00 92.00 m/z 78.00 78.95 79.95 82.40 83.95 84.95 86.00 87.00 88.05 89.05 90.05 m/z 161.00 162.05 163.05 164.05 165.05 166.05 181.05 207.00 224.05 225.05 237.05 #50: 2,5-DIMETHYLPHENOL abund. 19.00 6.00 0.00 1.00 48.00 163.00 287.00 230.00 118.00 4914.00 6204.00 abund. 73.00 4024.00 457.00 45.00 6.00 1.00 1.00 0.00 10.00 1.00 4.00 Modified: scaled m/z 91.05 92.05 93.00 93.95 97.00 98.00 100.95 102.00 103.00 104.05 105.00 m/z from Entry Number CAS 000095-87-4 Melting Point -300 Boiling Point -300 Retention Index 65.12 Mol Formula C8H100 Mol Weight 122.072 m/z abund. m/z 25.90 52.00 43.05 26.90 478.00 44,90 32.95 1.00 45.90 35.05 0.00 46.90 35.95 2.00 47.85 36.90 51.00 49.00 37.90 157.00 49.90 38.90 921.00 50.90 39,90 134.00 51.90 40.90 315.00 52.90 256 abund. m/z abund. m/z abund. 469.00 106.00 5.00 121.00 2.00 19.00 107.05 1.00 126.05 1.00 1.00 109.05 1.00 132.00 35.00 1.00 111.05 1.00 133.00 6.00 4,00 113.00 0.00 134.05 1.00 5.00 114.90 1.00 135.05 2.00 8.00 115.10 2.00 139.00 1.00 2.00 116.05 1.00 143.05 1.00 8.00 118.05 9999.00 146.05 4.00 16.00 119.05 898.00 147.05 2.00 10.00 120.00 54.00 160.05 13.00 abund. m/z abund. m/z abund. CADATABASE\hjf.1 abund. m/z abund. m/z abund. 70.00 54.90 178.00 66.95 120.00 51.00 55.95 7.00 68.05 20.00 74.00 56.90 3.00 68.90 2.00 16.00 59.00 82.00 69.90 1.00 5.00 60.00 394.00 71.95 1.00 31.00 60.90 196.00 72.90 16,00 333.00 61.90 123.00 73.90 89.00 849.00 62.90 307.00 74.95 67.00 310.00 63.95 75.00 76.00 71.00 565.00 65.00 602.00 77,00 2499.00 257 41.90 34.00 53.90 64.00 65.95 147.00 m/z abund. m/z abund. m/z abund. 79.05 1649.00 90.05 7.00 102.05 97.00 80.05 153.00 91.05 1694.00 103.05 703.00 81.00 62.00 92.00 210.00 104.00 611.00 82.05 35.00 93.00 473.00 105.05 327.00 83.00 5.00 94.05 332.00 107.05 9394.00 84.00 4,00 95.00 46.00 108.05 738.00 84.95 13.00 96.00 6.00 109.05 45.00 85.95 27.00 97.00 3.00 110.05 3.00 86.95 22.00 98.00 8.00 117.00 1.00 88.00 5.00 99.00 3.00 118.05 4,00 89.00 92.00 101.00 15.00 119.00 46.00 m/z abund. m/z, abund. m/z abund. 165.05 1.00 166.05 2.00 184.20 0.00 #51; 1-NITRO-2,5-DIMETHYLBENZENE Modified: scaled Entry Number 51 from C:\DATABASE\hjf.1 CAS 000089-87-2 Melting Point -300 Boiling Point -300 Retention Index 70.989 Mol Formula C8H9NO2 Mol Weight 151.062 Miscellaneous Information Aldrich: 4-nitro-m-xylene m/z abund. m/z abund. m/z abund. 25.90 56.00 48.05 2.00 60.05 10.00 26.90 810.00 48.90 33.00 60.90 88.00 29.90 180.00 49.90 517.00 61.90 303.00 35.90 1,00 50.90 1422.00 62.90 925.00 36.90 65.00 51.90 496.00 64,00 231.00 37.90 197.00 52.90 779.00 64.95 867.00 38.90 1480.00 54.00 72.00 66.05 239.00 39.90 139.00 54.95 68.00 67.00 74.00 40.90 269.00 55.95 5.00 67.95 12.00 42.00 23.00 56.95 1.00 70.00 1.00 46.90 5.00 58.50 4.00 70.95 1.00 m/z abund. m/z abund. m/z abund. 83.00 3.00 94.05 40.00 105.05 1072.00 83.95 5.00 95.00 12.00 106.05 2973.00 84.95 23.00 96.10 3.00 107.05 702.00 78.00 121.05 122.05 123.05 124.05 125.10 128.15 128.90 131.90 133.00 135.00 150.00 m/z m/z 72.00 72.95 73.95 74.90 76.05 77.05 78.05 79.05 80.05 81.00 82.05 m/z 119.00 120.05 121.05 864.00 abund. 3750.00 9999.00 879.00 55.00 2.00 1.00 0.00 1.00 1.00 1.00 0.00 abund. abund. 1.00 26.00 179.00 172.00 242.00 6435.00 1893.00 7737.00 597.00 35.00 6.00 abund. 40.00 92.00 131.00 258 85.95 60.00 96.95 7.00 108.00 55.00 86.95 60.00 98.00 28.00 109.05 3.00 88.00 18.00 98.95 11.00 110.95 2.00 89.05 394.00 99,95 1.00 113.95 0.00 90.00 111.00 101.05 36.00 115.05 1,00 91.05 992.00 102.05 340.00 116.05 53.00 92.05 248.00 103.05 2381.00 117.05 22.00 93.05 127.00 104.05 959.00 118.05 32.00 m/z abund. m/z abund. m/z abund. 135.05 976.00 154.10 2.00 136.05 67.00 167.05 0.00 137.05 5.00 182.15 1.00 145.00 1.00 146.15 2.00 147.05 2.00 148.15 1.00 149.05 10.00 151.05 1845.00 152.05 218.00 153.05 18.00 #52: 2-METHYLBENZOIC ACID Modified: scaled Entry Number 52 from C:\DATABASE\hjf.1 CAS 000118-90-1 Melting Point -300 Boiling Point -300 Retention Index 73.129 Mol Formula C8H802 Mol Weight 136.051 Miscellaneous Information Aldrich: o-toluic acid m/z abund. m/z abund. m/z abund. 25.95 46.00 44.90 647.00 54.95 49.00 26.95 252.00 45.75 21.00 56.05 5.00 34.10 5.00 46.65 1.00 56.95 8.00 35.05 2.00 46.80 1.00 58.00 3.00 35.90 12.00 47.90 7.00 58.95 790.00 36.90 121.00 48.90 58.00 60.90 180.00 37.90 275.00 49.90 493.00 61.90 488.00 38.90 1571.00 50.90 868.00 62.95 1285.00 39,90 142.00 51.90 203.00 64.00 369.00 40.95 234.00 52.90 275.00 64.95 2405.00 42.00 27.00 53.95 20.00 66.00 178.00 m/z abund. m/z abund. m/z abund. 122.05 123.05 123.90 124.15 128.15 130.05 132.05 134,05 m/z m/z 66.95 68.00 70.00 71.00 71.95 72.95 73.90 74.95 76.00 77.00 78.00 m/z 31.00 4.00 0.00 0.00 0.00 2.00 24.00 9999.00 abund. abund. 36.00 14.00 1.00 7.00 5.00 38.00 147.00 112.00 71.00 814.00 110.00 abund. 259 79.05 329.00 90.05 6514.00 102.00 5.00 80.00 31.00 91.05 8236.00 103.05 6.00 80.95 16.00 92.00 740.00 104.00 8.00 81.90 7.00 93.05 60.00 105.05 174.00 83.00 6.00 94.00 6.00 106.05 20.00 83.95 21.00 95.05 5.00 107.05 88.00 84.95 69.00 96.10 1.00 108.05 17.00 85.95 116.00 97.00 6.00 109,05 4.00 86.95 85.00 98.00 5.00 111.00 1.00 88.05 34.00 99.05 1.00 113.05 1.00 89.00 1763.00 101.00 4.00 115.10 6.00 m/z ~——_—s abund. m/z abund. m/z abund. 131.95 4.00 149.05 4.00 133.05 40.00 150.05 20.00 134.05 8.00 151.05 0.00 135.05 297.00 153.05 1.00 136.05 8734.00 168.95 1.00 137.05 773.00 181.00 3.00 138.05 73.00 207.05 1.00 139.10 6.00 218.95 1.00 140.95 1.00 144.95 1.00 147.05 1.00 #53: 4-METHYLBENZOIC ACID Modified: scaled Entry Number 53 from CADATABASE\hjf.1 CAS 000099-94-5 Melting Point -300 Boiling Point -300 Retention Index 75.989 Mol Formula C8H802 Mol Weight 136.051 Miscellaneous Information Aidrich: p-toluic acid m/z abund. m/z abund. m/z abund. 25.90 32.00 42.00 18.00 51.95 127.00 27.00 160,00 44,90 323.00 52.90 177.00 28.90 10.00 45.80 23.00 53.95 39.00 33.90 1.00 46.65 0.00 54.95 43.00 34.80 2.00 46.85 0.00 56.00 7.00 35.90 7.00 47.80 2.00 57.00 7.00 36.95 75.00 47.90 3.00 58.95 274.00 37.95 167.00 48.05 1.00 60.90 118.00 38.90 1022.00 48.90 35.00 61.90 324.00 116.05 118.00 119.00 120.05 121.05 122.05 122.95 123.10 125.05 125.80 129.10 m/z 65.00 65.95 66.95 67.90 68.90 69.95 71.05 71.85 72.30 9.00 9999.00 2699.00 220.00 72.00 23.00 1.00 4.00 1.00 1.00 3.00 abund. abund. 1846.00 123.00 27.00 12.00 2.00 2.00 6.00 3.00 1.00 260 39.90 94.00 49.90 364.00 62.95 819.00 72.90 30.00 40.95 188.00 50.90 508.00 64.00 214.00 73.95 106.00 m/z abund. m/z, abund. m/z abund, m/z abund. 74.95 80.00 85.90 80.00 95.95 2.00 107.05 306.00 76.00 51.00 87.00 64.00 97.10 6.00 108.00 70.00 77.00 360.00 88.00 26.00 98.10 2.00 109.00 9.00 78.00 59.00 89.00 742.00 99.10 1.00 110.00 3.00 79.00 107.00 90.05 532.00 99.95 1.00 111.05 2.00 80.05 22.00 91.05 9999.00 100.95 6.00 111.90 0.00 81.05 16.00 92.05 1618.00 102.05 1.00 112.15 1.00 82.00 7.00 93.00 95.00 103.00 6.00 114.00 2.00 83.05 6.00 94.05 6.00 104.10 7.00 114.90 1.00 83.95 16.00 94.65 1.00 105.05 93.00 115.10 2.00 84.95 49,00 95.00 4.00 106.05 13.00 116.00 4.00 m/z abund. m/z abund. m/z abund. m/z abund. 117.10 7.00 134.05 15.00 168.95 1.00 118.00 173.00 135.00 161.00 175.95 1.00 119.05 5559.00 136.05 7380.00 181.00 1.00 120.05 499.00 137.05 648.00 218.95 2.00 121.05 47.00 138.05 61.00 122.05 13.00 139.10 4.00 123.00 4.00 146.95 1.00 129.05 1.00 150.05 10.00 130.95 1.00 151.00 4.00 131.95 1.00 153.20 1.00 133.10 8.00 164.00 1.00 #54: 1,3-BENZODIOXOL-5-OL Modified: scaled Entry Number 54 from C:\DATABASE\hjf.1 CAS 000533-31-3 Melting Point -300 Boiling Point -300 Retention Index 80.659 Mol Formula C7H603 Mol Weight 138.032 Miscellaneous Information Fluka: sesamol m/z abund. m/z abund. m/z abund. m/z abund. 25.90 301.00 38.90 357.00 54.90 297.00 68.90 1392.00 26.90 239.00 39,90 85.00 55.90 15.00 71.05 10.00 28.90 292.00 40.90 201.00 58.00 0.00 72.00 1.00 29.90 41.00 41.90 197.00 59.90 18.00 72.95 4,00 30.90 25.00 47.90 22.00 60.90 96.00 73.95 5.00 32.80 0.00 48.90 102.00 61.90 244.00 74.90 1.00 261 33.90 95.00 49.90 641.00 62.90 151.00 35.15 0.00 50.90 1105.00 64.00 38.00 35.85 18.00 51.95 2228.00 65.00 158.00 36.90 138.00 52.90 1470.00 65.95 69.00 37.90 219.00 53.90 358.00 67.00 39,00 m/z abund. m/z abund. m/z abund. 81.05 563.00 97.05 29.00 115.00 0.00 82.05 278.00 98.05 1.00 117.05 0.00 83.05 17.00 99.05 1.00 120.05 5.00 84.00 27.00 103.00 0.00 121.05 17.00 86.90 0.00 105.00 0.00 122.05 2.00 89.95 3.00 107.00 355.00 123.05 7.00 92.05 63.00 108.05 207.00 124.05 1.00 93.05 33.00 109.05 152.00 125.10 0,00 94.05 4.00 110.05 29.00 132.05 0.00 95.05 35.00 111.05 4.00 132.40 0.00 96.05 43.00 112.10 1.00 133.05 2.00 m/z abund. m/z abund. m/z abund. 152.05 1.00 196.20 0.00 154.30 0.00 197.20 0.00 155.20 0.00 220.05 0.00 159.10 1.00 224.25 0.00 160.05 1.00 225.20 0.00 161.05 2.00 161.95 0.00 163.05 0.00 167.05 0.00 175.20 0.00 181.05 0.00 #55: 4,6-DINITRO-O-CRESOL Modified: scaled Entry Number 55 from C:\DATABASE\Njf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 87.079 Mol Formula C7H6N205 Mol Weight 198.027 m/z abund. m/z abund. m/z abund. 25.90 82.00 41.95 68.00 54.90 219.00 26.90 492.00 43.05 481.00 56.05 70.00 28.90 108.00 45.90 24.00 59.05 0.00 29,90 1312.00 46.90 4.00 59.95 11.00 34.90 0.00 47,95 12.00 60.90 113.00 75.95 76.90 78.00 79.00 80.05 134.00 135.10 137.05 138.05 139.05 140.05 141.05 142.05 145.05 147.05 149.05 m/z m/z 68.05 68.90 69,90 72.05 72.90 2.00 53.00 25.00 521.00 1303.00 abund. 0.00 0.00 8067.00 9999.00 805.00 91.00 5.00 1.00 0.00 0.00 0.00 abund. abund. 232.00 253.00 51.00 6.00 61.00 262 35.90 5.00 48,90 66.00 61.90 311.00 73.90 406.00 36.90 143.00 49,90 1177.00 62.90 534.00 75.00 328.00 37.90 287.00 50.90 2959.00 64.05 364.00 76.05 587.00 38.90 1447.00 52.00 1369.00 65.05 950.00 77.05 1447.00 39.90 249.00 52.90 2301.00 66.05 765.00 78.05 641.00 40.90 113.00 53.90 201.00 66.90 1322.00 79.05 389.00 m/z abund. m/z abund. m/z abund. m/z abund. 80.05 157.00 91.05 120.00 104.05 306.00 118.05 19.00 81.05 74.00 92.05 139.00 105.05 3360.00 119.05 49.00 82.05 65.00 93.05 1138.00 106.05 1742.00 121.05 2793.00 83.00 45.00 94.05 299.00 107.05 506.00 122.05 359.00 84.05 9.00 95.05 55.00 108.05 51.00 123.05 65.00 85.05 9.00 96.05 85.00 109.05 14.00 124.05 7.00 86.00 44.00 97.05 9.00 110.05 50.00 126.05 0.00 87.05 50.00 98.05 1.00 111.05 5.00 128.05 0.00 88.05 28.00 101.00 15.00 112.05 1.00 129.05 1.00 89.05 25.00 102.05 7.00 116.05 1.00 130.05 1.00 90.00 93.00 103.05 32.00 117.00 23.00 132.05 2.00 m/z abund. m/z abund. m/z abund. m/z abund. 133.05 7.00 146.05 1.00 157.05 2.00 172.10 1.00 134.05 355.00 147.05 1.00 158.15 1.00 176.05 1.00 135.05 12.00 148.05 3.00 159.05 1.00 177.10 1,00 136.05 51.00 149.05 8.00 161.05 0.00 178.05 6.00 137.05 5.00 150.05 40.00 162.05 0.00 179.05 6.00 138.05 16.00 151.05 157.00 165.05 45.00 180.05 286.00 139.05 4,00 152.05 849.00 166.05 12.00 181.05 168.00 140.10 1.00 153.05 71.00 168.05 1883.00 182.05 237.00 143.05 1.00 154.05 8.00 169.05 156.00 183.05 24.00 144.20 0.00 155.10 1.00 170.05 22.00 184.05 5.00 145.05 1.00 156.05 1.00 171.05 2.00 185.05 2.00 m/z abund. m/z abund. m/z abund. m/z abund. 191.05 2.00 203.05 0.00 225.25 1.00 192.10 5.00 205.10 0.00 247.20 2.00 193.00 1.00 207.05 1.00 194.05 2.00 208.95 1.00 195.00 2.00 209.20 1.00 196.05 30.00 210.05 1.00 198.05 9999.00 211.20 0.00 199.05 937.00 212.20 0.00 200.05 143.00 218.05 0.00 201.05 10.00 219.95 1.00 202.05 1.00 224.15 2.00 #56: 2,3-BENZOFURAN Modified: scaled Entry Number 56 from CADATABASE\hjf.1 CAS 000271-89-6 Melting Point -300 Boiling Point -300 Retention Index 45.659 Mol Formula C8H60 Mol Weight 118.042 m/z abund. m/z 25.90 44,00 43.05 26.90 52.00 44,90 28.90 47.00 46.65 34.75 0.00 47.90 35.05 0.00 48.90 35.90 13.00 49.90 36.90 151.00 50.90 37.90 292.00 51.90 38.90 600.00 52.90 39.90 90.00 53.90 40.90 7.00 54.90 m/z abund. m/z 83.95 22.00 95.95 84.90 78.00 96.95 85.95 146.00 98.00 86.95 136.00 98.95 88.05 17.00 100.95 89.05 3477.00 101.80 90.05 3546.00 103.00 91.05 261.00 104.95 92.00 22.00 115.05 92.95 1.00 116.05 94.05 0.00 118.05 #57: 2,6-DIMETHYLPHENOL Modified: scaled Entry Number 37 CAS 000576-26-1 Melting Point -300 Boiling Point -300 Retention Index 60.28 Mol Formula C8H100 Moi Weight 122.072 m/z abund. m/z, 25.90 63.00 39.90 26.90 528.00 40.90 28.90 55.00 41.95 from 263 abund. m/z abund. 138.00 56.05 1.00 337.00 56.40 0.00 0.00 56.80 1.00 8.00 58.95 519.00 58.00 60.90 229.00 261.00 61.90 626.00 293.00 62.90 1562.00 22.00 64.00 425.00 56.00 64.90 30.00 4.00 65.90 14.00 10.00 66.90 3.00 abund. m/z abund. 1.00 119.05 926.00 2.00 120.05 57.00 5.00 121.05 3,00 1.00 125.90 0.00 0.00 126.80 0.00 0.00 127.10 0.00 1.00 128.05 1.00 1.00 141.20 0.00 1.00 150.00 0.00 8.00 151.00 1.00 9999.00 152.05 3.00 C:\DATABASE\hjf.1 abund. m/z abund. 145.00 51.95 317.00 342.00 52.95 581.00 30.00 53.90 67.00 67.90 69.65 71.95 72.90 73.90 74.90 76.00 76.90 78.05 78.95 80.00 m/z 153.10 155.05 165.05 176.00 179.10 181.00 207.05 62.90 64.00 65.00 abund. 4.00 0.00 3.00 24,00 80.00 54.00 8.00 9.00 1.00 8.00 1.00 abund. 1.00 0.00 0.00 0.00 1.00 0.00 1.00 abund. 380.00 92.00 716.00 264 29.90 1.00 42.95 372.00 54.90 145.00 32.90 2.00 44.90 131.00 56.00 6.00 33.60 0.00 45.90 97.00 56.90 4.00 34.85 0.00 46.85 14.00 58.00 1.00 35.90 2.00 47.85 4.00 59.00 66.00 36.90 57.00 48.95 28.00 59.95 486.00 37.90 160.00 49.90 316.00 60.90 177.00 38.90 1022.00 50.90 864.00 61.90 155.00 m/z abund. m/z abund. m/z abund. 74.95 63.00 85.95 30.00 96.95 3.00 76.00 83.00 86.95 24.00 97.95 8.00 77.05 2576.00 88.00 5.00 98.95 3.00 78.05 1360.00 89.00 110.00 101.05 13.00 79.05 1880.00 90.05 11.00 102.05 126.00 80.05 175.00 91.05 1881.00 103.05 1120.00 81.00 52.00 92.05 225.00 104.05 751.00 82.00 29.00 93.05 467.00 105.05 369.00 83.05 4.00 94.05 351.00 107.05 8913.00 83.90 4.00 95.00 46.00 108.05 702.00 84.95 16.00 96.05 9.00 109.05 44,00 m/z abund. m/z abund. nv/z abund. 124.05 56.00 125.05 3,00 132.65 0.00 135.00 1.00 147.00 0.00 158.05 1.00 165.05 1.00 166.05 2.00 169.00 0.00 181.00 0.00 184.10 1.00 #58: 2,5-DIMETHYLRESORCINOL Modified: scaled Entry Number 58 from CA\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 84.79 Mol Formula C8H1002 Mol Weight 138.068 Miscellaneous Information Aldrich: 2,5-dimethy!-1,3-benzenediol m/z abund. m/z abund. m/z abund. 66.00 67.05 67.95 70.00 71.00 71.95 72.95 73.90 m/z 110.05 114.85 115.05 116.15 116.80 117.05 118.05 119.00 121.05 122.05 123.05 m/z m/z 154.00 94.00 16.00 1.00 0.00 1.00 14.00 77.00 abund. 2.00 0.00 0.00 0.00 0.00 1.00 1.00 44.00 3310.00 9999.00 873.00 abund. abund. 25.90 26.90 28.90 29.95 32.85 33.70 34.65 35.90 36.90 37.90 38.90 74.90 76.00 77.05 78.05 79.05 80.05 81.05 82.05 83.05 84.00 85.05 124.05 125.05 126.05 127.10 128.05 129.05 133.00 134.05 135.05 137.05 138.05 57.00 400.00 114.00 2.00 1.00 0.00 1.00 2.00 36.00 124.00 758.00 abund. 37.00 24.00 610.00 107.00 642.00 114.00 520.00 115.00 864.00 50.00 17.00 abund. 287.00 27.00 2.00 1.00 0.00 0.00 0.00 1.00 20.00 3882.00 9999.00 39.90 40.90 41.90 42.90 44,90 45.90 46.90 48.90 49.90 50.90 51.95 m/z 85.95 86.90 88.05 89.05 90.05 91.05 92.05 93.05 94.00 95.05 96.05 m/z 139.05 140.05 141.05 142.20 142.95 146.05 147.05 150.05 151.05 152.05 155.20 140.00 457.00 62.00 545.00 35.00 21.00 19.00 21.00 178.00 397.00 161.00 abund, 14.00 11.00 3.00 81.00 51.00 1591.00 386.00 133.00 190.00 1222.00 140.00 abund. 910.00 77.00 5.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 265 52.95 53.90 54.90 56.00 57.05 58.05 58.90 60.00 60.95 61.90 62.90 m/z 97.05 98.05 99.05 101.00 102.05 103.05 104.05 105.05 106.05 107.05 108.05 m/z 162.05 165.05 166.05 167.05 175.20 179.20 180.10 182.15 193.00 194.05 207.00 622.00 197.00 542.00 32.00 11.00 1.00 48.00 13.00 31.00 59.00 162.00 abund. 23.00 12.00 8.00 5.00 6.00 17.00 1.00 68.00 8.00 200.00 109.00 abund. 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 #59; 3-NITRO-1,2-BENZENEDICARBOXYLIC ACID Modified: scaled Entry Number CAS 000603-11-2 Melting Point -300 Boiling Point -300 Retention Index 92,26 Mol Formula C8HS5NO6 Mol Weight 211.012 from C:\DATABASE\hjf.1 Miscellaneous Information 64.05 65.05 66.05 67.00 68.05 68.90 69.90 71.05 72.00 72.90 74,05 m/z 109.05 110.05 111.05 112.05 113.15 116.95 118.05 119.05 120.05 121.05 123.05 m/z 208.05 210.05 224.30 225.20 55.00 560.00 201.00 467.00 295.00 387.00 29,00 12.00 2.00 9.00 43.00 abund. 763.00 343.00 39.00 5.00 1.00 2.00 6.00 329.00 743.00 892.00 3651.00 abund. 0.00 1.00 0.00 1.00 Aldrich: 3-nitrophthalic acid m/z 25.90 27.00 27.90 28.95 29.90 30.90 33.35 33.65 35.15 35.95 36.90 m/z 72.05 73.05 74.00 75.00 76.00 77.00 78.05 79.00 80.05 81.05 82.00 m/z 116.05 117.05 118.05 119.05 120.05 121.05 122.05 123.05 124.10 125.15 126.10 m/z 163.05 164.05 165.05 166.15 167.10 168.20 169.05 175.10 176.05 abund. 49.00 24.00 96.00 25.00 545.00 3.00 4.00 3.00 2.00 55.00 554.00 abund. 30.00 451.00 2819.00 9999.00 712.00 192.00 54.00 36.00 13.00 15.00 11.00 abund. 10.00 163.00 30.00 535.00 65.00 102.00 15.00 8.00 3.00 2.00 1.00 abund. 1115.00 115.00 20.00 3.00 10.00 2.00 6.00 11.00 2.00 m/z 37.90 38.95 39,90 40.95 42.00 43.05 43.90 45.45 47.05 47.95 48.90 m/z 83.05 84.05 85.10 86.00 87.00 88.00 89.05 90.00 91.05 92.05 93.05 m/z 127.10 128.10 129.10 130.10 131.05 132.05 133.00 134.05 135.05 136.05 137.05 m/z 179.05 180.05 181.05 189.10 191.05 192.05 193.05 194.00 195.05 abund. 349.00 241.00 31.00 89.00 11.00 27.00 471.00 201.00 2.00 36.00 274.00 abund. 9.00 10.00 15.00 23.00 34.00 41.00 148.00 99.00 1258.00 123.00 51.00 abund. 6.00 3.00 6.00 9.00 29.00 1.00 42.00 13.00 42.00 8.00 52.00 abund. 88.00 11.00 3.00 9.00 18.00 4.00 72.00 21.00 3.00 266 m/z 49.95 50.95 51.95 52.90 53.95 55.00 57.05 58.00 58.30 59.60 59.80 m/z 94.05 95.05 96.05 97.05 98.10 99.10 100.00 101.00 102.00 103.05 104.00 m/z 138.00 139.15 140.10 141.15 143.10 144.10 145.05 146.05 147.05 149.05 150.05 m/z 207.05 208.05 209.05 219.00 220.10 abund. 205.00 116.00 177.00 144.00 25.00 38.00 31.00 4.00 3.00 54.00 59.00 abund. 14.00 13.00 13.00 6.00 5.00 1.00 9.00 20.00 27.00 1401.00 134.00 abund. 7.00 3.00 8.00 7.00 2.00 11.00 9.00 5.00 30.00 6639.00 541.00 abund. 15.00 7.00 3.00 21.00 7.00 m/z 60.90 61.95 63.00 64.00 65.00 66.05 67.00 68.05 68.95 70.05 71.05 m/z 105.05 106.05 107.05 108.05 109.05 110.05 111.10 112.05 113.10 113.95 115.00 m/z 151.05 152.05 153.05 154.05 155.15 155.95 156.20 157.15 159.20 161.05 162.05 m/z abund. 276.00 412.00 552.00 334,00 287.00 36.00 16.00 13.00 63.00 9.00 25.00 abund. 324.00 38.00 71.00 21.00 15.00 11.00 4.00 8.00 4.00 4.00 7.00 abund. 64.00 30.00 8.00 6.00 7.00 2.00 2.00 3.00 2.00 39.00 24.00 abund. 267 177.05 65.00 196.20 2.00 178.05 14.00 204.95 2.00 #60: 3-METHYLBENZOIC ACID Modified: scaled Entry Number 60 from C:\DATABASE\hjf.1 CAS 000099-04-7 Melting Point -300 Boiling Point -300 Retention Index 75.23 Mol Formula C8H802 Mol Weight 136.051 Miscellaneous Information Aldrich: m-toluic acid m/z abund. m/z abund. m/z abund. m/z abund. 26.00 32.00 42.10 22.00 54.05 26.00 64.00 213.00 28.90 25.00 44,90 278.00 55.00 53.00 65.00 1752.00 33.95 2.00 45.90 7.00 56.10 13.00 66.00 117.00 34.60 5.00 46.75 13.00 57.00 31.00 67.00 44.00 35.95 13.00 47.05 4,00 57.65 1.00 67.95 22.00 36.90 78.00 47.85 8.00 57.90 8.00 70.00 7.00 37.90 168.00 48.90 43.00 58.95 214.00 71.00 18.00 38.90 1075.00 49.90 330.00 59.80 24.00 71.80 2.00 39.90 82.00 50.90 512.00 60.90 117.00 7215 5.00 40.95 190.00 52.00 127.00 61.95 335.00 72.90 38.00 41.95 9.00 53.00 170.00 62.95 804.00 73.95 112.00 m/z abund. m/z, abund. m/z abund. m/z abund. 75.00 90.00 85.95 84.00 95.05 7.00 106.00 17.00 76.00 58.00 87.05 63.00 95.95 4.00 107.00 195.00 77.00 417.00 88.10 32.00 96.15 3.00 108.05 57.00 78.05 72.00 89.00 766.00 97.00 7.00 109.00 15.00 79.00 176.00 90.00 674.00 99.05 3.00 112.15 2.00 80.05 34.00 91.00 9999.00 99.90 3.00 113.95 1.00 81.00 17.00 92.00 1770.00 101.00 11.00 115.10 8.00 82.00 11.00 93.00 116.00 102.90 7.00 116.05 3.00 83.10 15.00 93.95 7.00 103.30 3.00 117.00 27.00 83.95 20.00 94.10 10.00 104.00 5.00 118.05 343.00 85.00 58.00 94.90 3.00 105.00 103.00 119.05 3603.00 m/z abund. m/z abund. m/z abund. m/z abund. 120.05 320.00 144.95 3.00 121.05 79.00 147.05 15.00 122.00 30.00 150.00 9.00 123.05 2.00 169.00 3.00 131.95 4.00 218.95 2.00 133.05 16.00 268 134.00 17.00 135.05 409.00 136.05 6887.00 137.05 603.00 138.05 68.00 #61: 1-(2,4,6-TRIMETHYLPHENYL)-ETHANONE Modified: scaled Entry Number 61 from CADATABASE\hjf.l CAS 001667-01-2 Melting Point -300 Boiling Point -300 Retention Index 70.379 Mol Formula C11H140 Mol Weight 162.104 Miscellaneous Information Aldrich: 2',4',6'-trimethylacetophenone m/z abund. m/z abund. m/z abund. m/z abund. 25.15 0.00 37.90 33.00 51.90 136.00 64.00 72.00 25.95 11.00 38.90 454.00 53.00 222.00 65.05 410.00 26.90 191.00 39.90 50.00 54.00 13.00 66.00 184.00 28.90 24.00 40.95 540.00 55.00 37.00 66.95 32.00 29.95 0.00 42.00 29.00 56.00 1.00 67.95 2.00 33.80 0.00 42.95 485.00 57.50 109.00 69.80 0.00 34.35 1.00 47.85 0.00 59.30 8.00 70.05 3.00 34.65 0.00 48.05 0.00 59.55 2.00 71.00 11.00 35.05 0.00 48.95 3.00 60.95 12.00 72.50 35.00 35.85 0.00 49.90 121.00 61.90 61.00 73.75 73.00 36.85 8.00 50.90 429.00 62.95 213.00 74.95 63.00 m/z abund. m/z abund. m/z abund. m/z abund. 76.00 58.00 86.00 16.00 96.15 0.00 107.00 4.00 77.05 839.00 86.95 23.00 96.95 2.00 108.10 1.00 78.00 306.00 88.00 9.00 98.00 10.00 108.95 1.00 79.05 300.00 89.05 101.00 99.00 5.00 110.05 2.00 80.05 107.00 90.00 5.00 99.95 0.00 111.05 1.00 81.80 0.00 91.05 1772.00 101.00 18.00 112.05 0.00 82.10 1.00 92.05 148.00 102.05 117.00 113.05 5.00 82.90 1.00 93.00 149.00 103.05 483.00 114.00 0.00 83.15 0.00 94.05 11.00 104.05 300.00 115.05 648.00 83.95 1.00 95.00 1.00 105.05 190.00 116.05 158.00 84.95 5.00 95.90 0.00 106.05 17.00 117.05 728.00 m/z abund. m/z abund. m/z abund. m/z abund. 118.05 188.00 131.00 41.00 143.05 10.00 164.05 25.00 119.05 5941.00 132.00 24.00 144.05 5.00 165.15 2.00 120.05 573.00 133.05 76.00 145.05 30.00 169.00 0.00 269 121.05 25.00 134.15 9.00 147.05 9999.00 176.20 0.00 122.05 2.00 134.80 0.00 148.05 1097.00 125.00 0.00 135.10 1.00 149.05 72.00 126.05 7.00 137.05 0.00 150.00 3.00 127.05 33.00 139.05 3.00 159.05 12.00 128.05 83.00 140.05 1.00 160.05 11.00 129.05 50.00 141.05 9.00 162.05 2939.00 130.05 11.00 142.10 3.00 163.05 357.00 #62: 4'-HYDROXY-3'-METHYLACETOPHENONE Modified: scaled Entry Number 62 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 86.95 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 28.00 39.90 40.00 54.90 94.00 67.05 136.00 26.90 216.00 40.90 51.00 56.05 5.00 70.05 0.00 28.90 39.00 41.95 34.00 57.05 2.00 71.05 2.00 29.90 0.00 42.90 748.00 58.55 45.00 72.05 1.00 33.05 0.00 46.95 2.00 60.00 84.00 72.90 15.00 35.05 0.00 47.85 2.00 60.90 65.00 73.95 87.00 35.30 0.00 48.90 19.00 61.90 93.00 75.00 51.00 36.05 1.00 49.90 231.00 62.95 230.00 76.00 61.00 36.85 28.00 50.90 562.00 64.05 48.00 77.05 2105.00 37.90 97.00 51.90 301.00 65.00 97.00 78.00 454.00 38.90 542.00 53.00 466.00 65.95 48.00 79.05 1162.00 m/z abund. m/z abund, m/z abund. m/z abund. 80.05 87.00 91.05 159.00 103.05 20.00 114.00 0.00 81.05 18.00 92.05 23.00 104.05 6.00 115.05 5.00 82.05 2.00 93.05 25.00 105.05 119.00 116.05 1.00 83.00 1.00 94.05 8.00 106.05 221.00 117.05 14.00 84.05 2.00 95.05 1.00 107.05 2564.00 118.00 5.00 85.05 9.00 96.05 0.00 108.05 211.00 119.05 13.00 85.95 17.00 97.05 2.00 109.05 15.00 120.05 11.00 87.05 16.00 98.05 3.00 110.10 1.00 121.05 110.00 88.00 7.00 99.05 1.00 111.05 0.00 122.05 11.00 89,05 61.00 101.05 4.00 112.10 0.00 123.05 1.00 90.00 29.00 102.05 8.00 113.05 1.00 124.05 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 125.05 1.00 138.00 5.00 152.05 44.00 165.05 1.00 126.10 1.00 139.15 1.00 153.05 4.00 166.05 1.00 127.15 128.10 129.10 131.00 132.00 133.00 135.05 136.05 137.05 191.00 193.05 194.95 195.20 196.20 197.05 206.20 207.00 209.10 211.15 224.05 #63: 3,4-DIMETHYLPHENOL 0.00 1.00 1.00 1.00 3.00 23.00 9999.00 938.00 83.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 Modified: scaled 141.15 143.05 144.80 145.05 147.05 148.05 149.15 150.05 151.05 m/z 228.20 229.20 229,95 231.90 232.95 233.95 from Entry Number CAS 000095-65-8 Melting Point -300 Boiling Point -300 Retention Index 69.65 Mol Formula C8H100 Mol Weight 122.072 m/z abund. m/z 25.85 58.00 37.90 26.90 473.00 38.90 28.90 76.00 39.90 29.95 2.00 41.00 30.90 10.00 41.90 32.85 2.00 43.00 33.00 0.00 44.90 34.85 1.00 45.90 35.30 0.00 46.85 35.95 2.00 48.05 36.90 50.00 48.90 m/z abund. m/z T1.95 1.00 83.05 0.00 154.20 0.00 155.20 0.00 158.05 0.00 159.05 11.00 159.95 6.00 161.10 21.00 162.10 4363.00 163.05 502.00 164.05 abund. m/z 0.00 0.00 2.00 2.00 0.00 0.00 CADATABASE\hjf.] abund. m/z 153.00 49.90 897.00 50.90 136.00 51.95 307.00 52.95 40.00 53.90 161.00 54.90 61.00 56.00 73.00 57.00 14.00 58.00 2.00 59.00 34.00 60.00 abund. n/z 5.00 94.05 270 0.00 1.00 0.00 0,00 1.00 1.00 1.00 1.00 0.00 abund. abund. 295.00 718.00 284.00 530.00 54.00 234.00 9.00 3.00 1.00 100.00 328.00 abund. 181.00 168.20 169.05 175.95 177.05 178.10 179.05 180.15 181.00 185.05 m/z m/z 60.95 61.90 62.90 64.00 65.05 66.00 67.05 68.00 68.95 69.95 71.05 107.05 0.00 0.00 0.00 2.00 1.00 0.00 0.00 1.00 0.00 abund. abund. 161.00 118.00 270.00 70.00 543.00 152.00 136.00 26.00 4.00 2.00 0.00 abund. 9999.00 271 72.95 14.00 83.95 3.00 95.05 42.00 108.05 796.00 73.95 78.00 84.90 11.00 96.00 6.00 109.05 51.00 74,90 61.00 85.90 21.00 96.95 3.00 110.05 3.00 76.00 55.00 87.00 17.00 98.05 10.00 114.95 0.00 77.05 2184.00 88.05 4.00 99.00 3.00 117.05 1.00 78.05 443.00 89.05 76,00 101.00 14.00 118.05 11.00 79.05 907.00 90.00 7.00 102.05 53.00 119.00 80.00 80.00 78.00 91.05 1366.00 103.05 322.00 120.05 137.00 81.00 85.00 92.05 153.00 104.05 133.00 121.05 4041.00 82.05 24.00 93.05 259.00 105.05 176.00 122.05 8065.00 m/z abund. m/z abund. m/z abund. m/z abund. 123.05 702.00 144.95 0.00 124.05 48.00 158.10 1.00 125.05 3.00 159.05 0.00 125.90 0.00 165.10 1.00 128.05 0.00 166.05 2.00 129.15 0.00 167.05 0.00 130.05 0.00 169.00 0.00 133.20 0.00 175.95 0.00 135.10 1.00 181.05 1.00 142.95 0.00 184.10 1.00 143.20 0.00 #64: 1-(4-HYDROXYPHENYL)-ETHANONE Modified: scaled Entry Number 64 from C:\DATABASE\hjf.1 CAS 000099-93-4 Melting Point -300 Boiling Point -300 Retention Index 86.29 Mol Formula C8H802 Mol Weight 136.051 Miscellaneous Information Aldrich: 4'-hydroxyacetophenone m/z abund. in/z abund. m/z abund. m/z abund. 25.95 33.00 38.90 1248.00 52.90 354.00 64.00 307.00 26.90 109.00 39.90 69.00 54.00 99.00 65.05 2277.00 28.90 43.00 40.90 12.00 54,90 68.00 66.05 251.00 29.95, 1.00 41.90 60.00 56.00 3.00 67.00 33.00 30.90 9.00 43.05 804.00 57.05 3.00 68.00 9.00 34.05 0.00 46.00 82.00 58.30 1.00 70.00 1.00 34.30 1.00 47.90 2.00 58.90 2.00 71.05 4.00 34.65 0.00 48.90 32.00 59.10 4.00 72.00 2.00 35.95 6.00 49.90 208.00 60.50 147.00 = 72.95 24.00 36.90 79.00 50.90 243.00 61.90 206.00 73.90 107.00 272 37.90 221.00 52.00 72.00 62.95 m/z abund. m/z, abund. m/z 76.05 34.00 87.00 8.00 98.05 77.05 268.00 88.05 2.00 99.10 78.05 53.00 89.05 21.00 100.95 79.00 80.00 90.05 10.00 101.95 80.00 7.00 91.05 29.00 102.30 81.05 8.00 92.05 194,00 103.05 82.05 1.00 93.05 3719.00 104.00 83.05 0.00 94.05 309.00 105.05 84.05 3.00 95.05 19.00 106.10 85.05 10.00 96.05 1.00 107.05 86.00 12.00 97.05 2.00 108.05 m/z abund. m/z abund. m/z 122.05 793.00 137.05 345.00 161.20 123.00 70.00 138.00 29.00 163.05 124.05 6.00 139.05 3.00 165.05 125.10 1.00 141.05 2.00 167.20 126.05 0.00 145.05 0.00 169.00 127.10 1.00 147.05 1.00 180.10 128.05 0.00 149.05 0.00 181.05 129.15 1.00 150.00 1.00 191.05 131.90 2.00 151.00 1.00 193.05 133.05 1.00 152.05 1.00 207.05 136.05 3671.00 155.15 1.00 208.00 #65: 4-METHYLBENZENEMETHANOL Modified: scaled Entry Number 65 from CADATABASE\hjfl CAS 000589-18-4 Melting Point -300 Boiling Point -300 Retention Index 61.689 Mol Formula C8H1i00 Mol Weight 122.072 Miscellaneous Information Aldrich: 4-methylbenzyl alcohol m/z abund. m/z abund. m/z 25.95 60.00 37.90 230.00 50.90 26.95 534.00 38.90 1619.00 51.95 28.90 263.00 39,95 180.00 53.00 29.90 17.00 40.95 428.00 53.90 30.90 201.00 42.00 31.00 54.95 32.95 3.00 44.90 50.00 55.95 33.65 0.00 45.90 64.00 57.00 468.00 abund. 4.00 1.00 2.00 1.00 1.00 1.00 4.00 11.00 1.00 92.00 8.00 abund. 1.00 0.00 3.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 abund. 1381.00 377.00 429.00 31.00 85.00 5.00 6.00 75.00 m/z 109.05 110.10 111.10 112.05 113.10 114.00 116.05 117.05 118.05 119.00 121.05 m/z 209.05 218.95 m/z, 60.80 61.90 62.95 64.00 65.05 66.00 67.05 75.00 abund. 1.00 1.00 1.00 1.00 2.00 0.00 0.00 2.00 7.00 17.00 9999.00 abund. 1.00 0.00 abund. 108.00 344.00 898.00 208.00 2182.00 209.00 43.00 273 33.90 1.00 46.95 21.00 57.80 2.00 34.55 2.00 47.90 3.00 58.05 1.00 35.95 5.00 48.95 49.00 59.05 89.00 36.85 85.00 49.90 579.00 60.00 731.00 m/z abund. m/z abund. m/z abund. 71.95 3.00 83.05 2.00 94.05 370.00 72.90 31.00 83.95 7.00 95.00 19.00 73.95 172.00 84.95 39.00 95.95 1.00 74.95 127.00 85.95 80.00 97.00 6.00 76.00 141.00 87.00 66.00 98.00 19.00 77.05 5377.00 88.00 17.00 99,00 6.00 78.05 1168.00 89.05 543.00 101.05 17.00 79.05 6708.00 90.00 180.00 102.05 122.00 80.05 449.00 91.05 6287.00 103.05 806.00 81.00 35.00 92.05 637.00 104,05 1329.00 82.05 7.00 93.05 4617.00 105.05 1560.00 m/z abund. m/z abund. m/z abund. 122.05 9930.00 123.05 848.00 124.05 55.00 125.05 4.00 128.10 2.00 129.10 1.00 131.95 1.00 142.05 1,00 154.10 2.00 169.00 3.00 181.05 0.00 #66: 1-(4-METHOXYPHENYL)-ETHANONE Modified: scaled Entry Number 66 from C:\DATABASE\hjf.1 CAS 000100-06-1 Melting Point -300 Boiling Point -300 Retention Index 77.409 Mol Formula C9H1002 Mol Weight 150.068 Miscellaneous Information Aldrich: 4'-methoxyacetophenone m/z abund. m/z abund. m/z abund. 25.95 18.00 38.90 211.00 52.00 91.00 26.90 64.00 39.90 11.00 52.95 119.00 28.90 23.00 40.95 15.00 53.90 8.00 29.95 3.00 42.00 32.00 54.95 10.00 67.95 70.00 70.80 71.10 107.05 108.05 109.05 110.05 115.00 115.95 116.10 117.05 119.05 120.05 121.05 m/z 65.00 65.95 67.05 72.00 15.00 1.00 0.00 1.00 abund. 9999.00 763.00 50.00 4.00 1.00 1.00 1.00 4.00 678.00 407.00 1643.00 abund. abund. 167.00 50.00 19.00 0.00 31.00 32.80 33.05 33.95 35.90 36.90 37.90 m/z 80.05 81.05 83.30 85.95 87.00 88.00 89.05 90.00 91.05 92.05 93.05 m/z 152.05 153.15 180.95 219.95 #67: 1-(3-NITROPHENYL)-ETHANONE 4.00 0.00 0.00 0.00 1.00 39.00 176.00 abund. 14.00 2.00 0.00 9.00 8.00 3.00 42.00 13.00 121.00 1296.00 103.00 abund. 29.00 2.00 0.00 0.00 Modified: scaled 42.95 46.80 47.05 47.85 48.90 49,90 50.90 m/z 94.00 95.05 96.10 98.00 101.00 102.05 103.00 104.05 105.00 107.05 108.05 m/z from C:\DATABASE\hjf.1 Entry Number CAS 000121-89-1 Meiting Point -300 Boiling Point -300 Retention Index 83.56 Mol Formula C8H7NO3 Mol Weight 165.042 Miscellaneous Information Aldrich: 3'-nitroacetophenone m/z 25.90 26.95 28.90 29.90 33.10 33.80 34.95 35.95 abund. 14.00 41.00 6.00 73.00 1.00 0.00 0.00 2.00 m/z 39.90 41.00 42.00 42.90 45.90 48.00 49.00 49.90 716.00 0.00 0.00 1.00 18.00 326.00 305.00 abund. 10.00 2.00 0.00 3.00 3.00 3.00 7.00 49.00 28.00 1968.00 158.00 abund. abund. 17.00 23.00 86.00 2488.00 2.00 2.00 34.00 899.00 274 58.30 59.00 60.00 60.90 61.95 63.00 64.05 m/z 109.05 110.05 111.40 116.05 117.00 118.00 119.05 120.05 121.05 122.05 123.05 m/z 54.00 54,95 58.95 59.30 59.96 60.90 61.90 63.00 0.00 2.00 7.00 85.00 140.00 593.00 779.00 abund. 10.00 1.00 0.00 1.00 2.00 4.00 55.00 47.00 61.00 7,00 2.00 abund. abund. 4,00 2.00 1.00 1.00 5.00 46.00 108.00 239.00 72.95 73.95 75.00 76.05 77.05 78.05 79.05 m/z 124.00 132.00 133.05 135.05 136.05 137.05 138.05 139.05 147.80 150.05 151.05 m/z 66.95 68.05 70.15 72.00 72.95 73.95 75.00 76.05 21.00 135.00 100.00 225.00 2612.00 306.00 191.00 abund. 0.00 1.00 22.00 9999.00 869.00 69.00 5.00 0.00 0.00 3597.00 352.00 abund. abund. 3.00 1.00 0.00 2.00 45.00 322.00 547.00 1676.00 36.90 37.90 38.90 m/z 80.00 81.30 82.55 83.95 85.05 86.00 87.00 88.00 89.05 90.05 91.05 m/z 137.05 137.95 146.00 147.00 150.05 151.05 152.05 153.05 154.10 161.05 163.05 52.00 100.00 181.00 abund. 1.00 0.00 0.00 1.00 9.00 19.00 19.00 11.00 162.00 77.00 473.00 abund. 1.00 0.00 1.00 1.00 9999.00 853.00 93.00 6.00 1.00 0.00 0.00 50.90 51.90 52.90 m/z 92.05 93.05 94,00 97.05 98.05 99.05 101.00 102.05 104.05 105.05 106.05 m/z, 165.05 166.05 167.05 168.05 181.05 #68: 2-METHYLFURAN Modified: scaled from Entry Number CAS 000534-22-5 Melting Point -300 Boiling Point -300 Retention Index 15.689 Mol Formula CS5H60 Mol Weight 82.042 m/z abund. m/z 25.90 369.00 40.00 26.90 1552.00 40.90 27.90 581.00 41.90 28.90 312.00 42.90 29.95 4.00 44,90 30.90 14.00 45.85 32.95 0.00 47.95 420.00 64.05 41.00 65.05 32.00 66.00 abund. nv/z 474.00 107.05 32.00 108.05 2.00 108.80 1.00 111.40 8.00 112.10 2.00 115.00 9.00 115.95 8.00 117.05 3062.00 118.05 228.00 119.05 15.00 120.05 abund. m/z 1643.00 156.00 16.00 2.00 0.00 CADATABASE\hjf.1 abund, m/z 134.00 53.00 288.00 54.05 169.00 54.90 649.00 55.95 1.00 57.00 2.00 60.00 18.00 60.90 275 181.00 324.00 23.00 abund. 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 15.00 86.00 56.00 abund. abund. 5428.00 1010.00 259.00 65.00 4.00 11.00 32.00 77.05 78.05 79.05 m/z 121.05 122.05 123.05 124.05 125.00 130.05 132.05 133.05 134.05 135.05 136.05 m/z 65.95 66.95 68.00 75.40 75.80 76.90 77.95 503.00 37.00 4.00 abund. 5.00 207.00 21.00 2.00 0.00 1.00 0.00 1.00 20.00 27.00 9.00 abund. abund. 14.00 8.00 1.00 1.00 1.00 11.00 3.00 276 35.90 39.00 48.90 136.00 61.95 30.00 78.95 30.00 36.85 244.00 49.90 853.00 63.00 60.00 80.05 35.00 37.90 424.00 50.90 1077.00 64.00 27.00 81.05 5887.00 38.90 3150.00 51.90 531.00 65.00 10.00 82.05 9999.00 m/z abund. m/z abund. m/z abund. m/z abund. 83.00 567.00 83.90 4.00 84.95 0.00 91.00 3.00 131.90 0.00 #69: FURAN Modified: scaled Entry Number 69 from C:A\DATABASE\hjf.1 CAS 0001 10-00-9 Melting Point -300 Boiling Point -300 Retention Index 11.21 Mol Formula C4H40 Mol Weight 68.025 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 180.00 38.90 8555.00 52.90 24.00 68.95 460.00 26.90 45.00 39.90 1199.00 53.95 2.00 70.00 31.00 27.90 57.00 40.90 130.00 54,90 1.00 71.00 2.00 28.90 941.00 41.90 744.00 55.15 0.00 75.90 0.00 29.90 12.00 42.95 18.00 56.05 0.00 77.05 5.00 30.90 0.00 46.90 0.00 59.90 0.00 78.00 2.00 32.95 12.00 47.90 18.00 62.90 1.00 79.00 1.00 33.85 218.00 48.90 64.00 63.90 2.00 80.90 0.00 35.85 125.00 49.85 77.00 64.95 6.00 84.05 0.00 36.90 818.00 50.85 21.00 66.00 31.00 104.90 0.00 37.90 1397.00 51.90 10.00 68.00 9999.00 105.15 0.00 #70: 2-METHYL-2-PROPENOIC ACID Modified: scaled Entry Number 70 from C:A\DATABASE\hjf.l CAS 000079-41-4 Melting Point -300 Boiling Point -300 Retention Index 38.159 Mol Formula C4H602 Mol! Weight 86.037 Miscellaneous Information Aldrich: methacrylic acid m/z abund. m/z 25.90 232.00 34.65 26.95 531.00 35.90 27.90 46.00 36.90 28.90 316.00 37.90 29.90 65.00 38.90 30.95 84.00 39.95 32.95 7.00 40.95 33.65 2.00 41.95 33.80 2.00 44,90 34.00 2.00 45.90 34,30 2.00 46.90 m/z abund, m/z 67.95 1217.00 78.00 68.90 1614.00 79.05 70.00 83.00 79.90 70.90 272.00 80.95 71.95 10.00 82.00 72.95 10.00 83.95 73.95 3.00 85.05 74.90 1.00 86.05 75.80 2.00 87.00 76.05 1.00 87.95 76.95 8.00 89.05 m/z abund. m/z 145.05 2.00 #71: 2-NITROSOTOLUENE Modified: scaled Entry Number CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 47.63 Mol Formula C7H7NO Mol Weight 121.052 m/z abund. m/z 25.90 90.00 39.90 26.90 213.00 41.00 28.90 17.00 42.05 29.90 158.00 47.90 30.90 10.00 48.90 32.85 1.00 49.85 from abund. m/z 2.00 47.95 75.00 48.90 547.00 49.95 983.00 50.90 5889.00 51.95 1747.00 52.90 8486.00 53.95 776.00 54.95 1155.00 56.00 41.00 57.00 38.00 58.05 abund. n/z 5.00 90.05 5.00 90.30 3.00 91.00 4.00 92.10 1.00 92.95 2.00 93.95 562.00 95.05 9999.00 97.00 480.00 97.30 59.00 98.15 2.00 99.90 abund. m/z C:\DATABASBE\hjf.1 abund. m/z 173.00 56.05 517.00 57.10 32.00 58.55 10.00 60.05 81.00 60.90 703.00 61.90 277 abund. 6.00 12.00 19.00 11.00 17.00 222.00 24.00 105.00 17.00 434.00 624.00 abund. 1.00 2.00 4.00 6.00 5.00 1.00 0.00 3.00 2.00 1.00 1.00 abund. abund. 1.00 1.00 2.00 13.00 188.00 524.00 m/z 59.00 59.90 60.80 61.05 62.05 62.95 63.80 63.90 64.95 65.90 67.00 m/z 101.00 104.05 105.00 107.05 118.95 122.05 125.90 129.00 132.00 136.00 136.20 m/z m/z 68.00 70.05 71.90 72.90 73.95 74.95 abund. 26.00 75.00 1.00 4.00 3.00 0.00 3.00 2.00 5.00 13.00 21.00 abund. 5.00 1.00 12.00 1.00 5.00 4.00 1.00 3.00 1.00 7.00 1.00 abund. abund. 13.00 1.00 7.00 42.00 188.00 178.00 278 34.40 1.00 50.90 1104.00 62.95 1650.00 35.90 13.00 51.90 357.00 64.05 499.00 36.90 175.00 = 52.85 91.00 65.05 8815.00 37.90 385.00 53.80 28.00 66.00 1165.00 38.90 2335.00 55.00 9.00 67.05 147.00 m/z abund. m/z abund. m/z abund. 81.05 10.00 92.05 1225.00 104.05 142.00 82.05 2.00 93.05 4410.00 105.05 20.00 83.05 1.00 94.05 357.00 106.05 511.00 83.90 15.00 95.05 13.00 107.05 399.00 84.90 55.00 96.05 1.00 108.05 33.00 86.00 110.00 97.90 3.00 109.10 2.00 87.05 85.00 99.05 14,00 115.15 2.00 88.05 30.00 99.95 4.00 116.05 6.00 89.05 999.00 101.05 2.00 117.05 13.00 90.05 279.00 102.05 16.00 118.05 14.00 91.05 9999.00 103.00 19.00 119.05 6.00 m/z abund. m/z abund. m/z, abund. 143,05 1.00 144.20 1.00 164.00 0.00 167.00 2.00 168.05 4.00 169.00 1.00 218.95 1.00 #72: 2,4-DIMETHYLBENZALDEHYDE Modified: scaled Entry Number 72 from C:A\DATABASE\hjf.l CAS 015764-16-6 Melting Point -300 Boiling Point -300 Retention Index 62.549 Mol Formula C9H100 Mol Weight 134.073 m/z abund. m/z abund. m/z abund. 25.95 30.00 40.90 117.00 57.35 29.00 26.90 461.00 42.00 7.00 58.95 18.00 28.90 102.00 48.00 1.00 59.90 6.00 29.95 2.00 49.00 27.00 60.90 66.00 33.85 1.00 49.90 332.00 61.90 206.00 35.40 0.00 50.90 969.00 62.90 545.00 35.95 1.00 51.95 249.00 64.00 115.00 36.90 48.00 53.00 338.00 65.05 505.00 37.90 139.00 53.95 29.00 66.00 199.00 76.05 77.05 78.00 79.05 80.05 m/z 120.05 121.05 122.05 123.05 124.05 128.05 129.05 130.05 132.05 133.05 135.05 m/z m/z 70.80 71.95 72.90 73.95 75.00 76.05 77.05 78.05 79.05 185.00 258.00 140.00 128.00 25.00 abund. 816.00 3413.00 294.00 39.00 3.00 1.00 2.00 2.00 2.00 4.00 1.00 abund. abund. 0.00 2.00 23.00 140.00 118.00 122.00 2021.00 635.00 1842.00 279 38.90 943.00 54.95 27.00 66.95 126.00 39.90 90.00 56.05 2.00 70.40 0.00 m/z, abund. m/z abund. m/z, abund. 82.15 0.00 93.00 3.00 105.05 6451.00 83.05 0.00 94.00 1.00 106.05 676.00 84.00 3.00 95.05 0.00 107.05 42.00 85.00 19.00 96.00 1.00 108.05 2.00 86.00 45.00 97.00 5.00 108.95 2.00 87.00 42.00 98.00 30.00 110.00 2.00 88.00 13.00 99.05 8.00 111.00 1,00 89.05 211.00 101.00 23.00 113.00 3.00 90.00 67.00 102.05 177.00 114.00 2.00 91.05 1158.00 103.05 1310.00 115.05 39.00 92.05 85.00 104.05 359.00 116.05 7.00 m/z abund. m/z abund. nv/z abund. 134.05 8641.00 183.15 1.00 135.05 841.00 211.15 3.00 136.05 50.00 212.20 0.00 137.10 3.00 239.20 2.00 142.10 1.00 143.05 0.00 152.05 0.00 155.05 0.00 167.05 0.00 168.10 2.00 180.95 1.00 #73: 1,3-ISOBENZOFURANDIONE Modified: scaled Entry Number 73 from C:\DATABASE\hjf1 CAS 000085-44-9 Melting Point -300 Boiling Point -300 Retention Index 79.28 Moi Formula C8H403 Mol Weight 148.015 Miscellaneous Information Aldrich: phthalic anhydride m/z abund. m/z abund. m/z abund. 25.90 79.00 40.95 3.00 58.05 0.00 27.00 39.00 42.05 4.00 59.90 55.00 28.90 13.00 47.90 56.00 60.90 171.00 30.90 28.00 48.90 475.00 61.95 101.00 33.65 0.00 49.90 4703.00 62.95 110.00 34.15 0.00 50.90 295.00 64.00 34.00 80.05 81.00 m/z 117.05 118.05 119.05 120.00 121.00 127.90 128.15 129.05 130.10 131.00 133.05 m/z m/z 72.00 72.90 73.90 75.00 76.05 77.05 120.00 5.00 abund. 6.00 14.00 71.00 6.00 1.00 0.00 1.00 2.00 2.00 13.00 9999.00 abund. abund. 40.00 419,00 1647.00 1133.00 8508.00 695.00 from 36.00 87.00 51.90 36.95 840.00 52.90 37.90 1255.00 53.90 38.90 129.00 56.05 39.90 6.00 56.30 m/z abund. m/z 83.30 0.00 101.00 83.95 11.00 102.05 85.00 14.00 104.05 85.90 8.00 105.05 87.00 2.00 106.05 87.90 0.00 107.05 88.95 2.00 113.05 90.00 3.00 119.00 91.00 4.00 120.05 92.00 14.00 121.05 93.00 1.00 132.05 #74: PHENOL Modified: scaled Entry Number 74 CAS 000108-95-2 Melting Point -300 Boiling Point -300 Retention Index 56 Mol Formula C6H60 Mol Weight 94.042 m/z abund. m/z 25.90 80.00 37.90 26.90 192.00 38.90 28.90 81.00 39,95 29.90 1.00 40.90 30.90 78.00 41.90 31.90 30.00 45.90 33.95 3.00 46.95 34.80 0.00 48.90 35.05 0.00 49.90 35.90 25.00 50.90 36.90 220.00 52.00 m/z abund. m/z 73.90 146.00 88.90 74.95 65.00 89.95 76.05 63.00 91.00 77.00 71.00 92.05 78.05 7.00 93.00 620.00 64.95 144.00 65.95 7.00 67.90 0.00 70.00 0.00 70.80 abund. m/z 10.00 134.95 4.00 142.00 9999.00 = 148.05 756.00 149.05 46.00 150.00 2.00 151.05 0.00 152.10 1.00 168.05 1.00 169.00 1.00 170.05 2.00 171.15 C:\DATABASE\hjf.1 abund. m/z 452.00 52.90 1540.00 53.90 871.00 54.90 57.00 55.95 64.00 57.00 46.00 57.65 402.00 57.90 67.00 58.15 382.00 59.00 368.00 59.95 68.00 60.90 abund. m/z 2.00 114.90 4,00 115.15 6.00 131.95 23.00 141.05 200.00 150.00 280 22.00 44.00 2.00 1.00 0.00 abund. 0.00 2.00 3446.00 300.00 30.00 3.00 2.00 7.00 1.00 11.00 1.00 abund. 247.00 38.00 651.00 22.00 2.00 0.00 0.00 0.00 0.00 29.00 133.00 abund. 0.00 0.00 1.00 0.00 0.00 78.00 79.00 79.95 81.00 83.05 195.05 196.05 197.05 208.10 223.05 224.05 m/z 61.90 62.95 64.00 65.05 66.00 67.05 68.00 69.95 71.15 72.00 72.90 m/z 31.00 1.00 0.00 1.00 0.00 abund. 1.00 15.00 3.00 3.00 4.00 1.00 abund. 213.00 459.00 177.00 1954.00 2734.00 183.00 86.00 1.00 0.00 5.00 46.00 abund. 281 78.95 69.00 94.05 9999.00 219.95 0.00 80.00 5.00 95.05 704,00 81.00 1.00 96.00 40.00 84.10 1.00 97.10 2.00 85.90 0.00 103.10 0.00 87.65 0.00 105.05 1.00 #75: 3-METHYL-2-NITROBENZYL ALCOHOL Modified: scaled Entry Number 75 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 83.76 Mol Formula C8H9NO3 Mol Weight 167.057 m/z abund. m/z abund. m/z abund. 25.95 87.00 39.90 347.00 52.00 886.00 26.90 834.00 40.95 1218.00 52.90 1274.00 28.90 481.00 41.95 133.00 54.00 197.00 29.90 398.00 42.90 1700.00 55.00 319.00 30.90 391.00 44.90 7.00 55.95 16.00 32.90 3.00 45.90 20.00 56.90 16,00 34.00 2.00 46.90 85.00 58.00 2.00 36.00 2.00 47.85 8.00 58.95 45.00 36.90 118.00 48.90 51.00 59.90 43.00 37.90 377.00 49.90 761.00 60.90 153.00 38.90 2807.00 50.90 2206.00 61.90 522.00 m/z abund. m/z abund. m/z abund. 73.95 255.00 84.95 40.00 96.05 19.00 74.95 320.00 86.00 110.00 97.00 9.00 76.05 767.00 87.05 109.00 98.00 23.00 77.05 7206.00 88.00 46.00 99.05 12.00 78.05 3559.00 89.05 1390.00 100.00 1.00 79.05 1322.00 90.05 706.00 101.05 54.00 80.05 180.00 91.05 9999.00 102.05 406.00 81.05 433.00 92.05 2197.00 103.05 2318.00 82.00 55.00 93.05 3949.00 104.05 9291.00 83.05 20.00 94.05 1204.00 105.05 1782.00 84.00 8.00 95.05 135.00 106.05 560.00 m/z abund. m/z abund. m/z abund. 119.05 1422.00 131.00 459.00 143.20 1.00 120.05 523.00 132.05 1031.00 144.05 1.00 121.05 408.00 133.05 188.00 145.05 1.00 122.05 166.00 134.05 235.00 146.05 30.00 62.90 64.05 65.05 66.05 67.05 68.05 68.95 70.00 71.00 71.95 72.95 107.05 108.05 109.05 110.05 111.05 111.85 114,00 115.05 116.05 117.05 118.05 m/z 163.15 164.05 165.05 166.05 abund. 1738.00 750.00 6815.00 2213.00 542.00 135.00 99.00 25.00 0.00 2.00 36.00 abund. 584.00 106.00 135.00 12.00 2.00 1.00 1.00 4.00 14.00 24.00 350.00 abund. 1.00 14.00 3.00 26.00 123.05 124.05 125.10 126.05 127.05 128.15 130.05 #76; 2,5-DIMETHYLFURAN 49.00 22.00 2.00 1.00 1.00 1.00 274.00 Modified: scaled 135.05 136.05 137.05 138.05 139.05 140.95 142.05 from Entry Number CAS 000625-86-5 Melting Point -300 Boiling Point -300 Retention Index 16.3 Mol Formula C6H80 Mol Weight 96.057 m/z abund. m/z 25.90 201.00 39.95 26.90 760.00 40.95 27.90 12.00 41.95 33.30 2.00 42.90 33.55 5.00 44.90 33.90 6.00 45.95 34.40 2.00 46.95 35.85 20.00 47.85 36.90 63.00 48.90 37.90 92.00 49.90 38.90 338.00 50.90 m/z abund. m/z 77.05 153.00 88.30 78.00 25.00 90.05 78.95 290.00 91.00 80.05 159.00 92.05 81.05 725.00 92.95 82.00 52.00 94.00 83.05 5.00 95.05 83.90 1.00 96.05 85.95 14.00 97.05 86.85 2.00 98.05 87.15 2.00 103.90 #77: 3,5-DIMETHYLPHENOL Modified: scaled 334.00 147.05 36.00 148.05 9.00 149.05 12.00 150.00 1.00 151.05 1.00 152.05 1.00 153.05 CADATABASE\hjf.1 abund. m/z 64.00 52.00 436.00 53.00 254.00 54.00 6023.00 54.95 8.00 56.00 3.00 57.00 73.00 59.95 47.00 60.90 110.00 61.95 720.00 62.95 1049.00 64.05 abund. m/z 2.00 105.05 2.00 111.90 1.00 119.00 2.00 150.00 7.00 219.95 219.00 8094.00 9999.00 637.00 39.00 2.00 282 10.00 468.00 1039.00 292.00 30.00 16.00 3.00 abund. 531.00 4138.00 290.00 125.00 14.00 2.00 3.00 21.00 25.00 22.00 7.00 abund. 8.00 3.00 3.00 3.00 2.00 167.05 168.10 169.00 180.05 181.00 207.00 m/z 65.00 66.00 67.05 68.00 68.90 71.00 72.00 72.95 74.00 74.95 76.00 m/z 12.00 4.00 1.00 1.00 1.00 1.00 abund. 319.00 57.00 718.00 51.00 17.00 10.00 2.00 8.00 19,00 8.00 2.00 abund. 283 Entry Number 77 from C:\DATABASE\N)ijf1 CAS 000108-68-9 Melting Point -300 Boiling Point -300 Retention Index 67.7 Mol Formula C8H100 Mol Weight 122.072 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 43.00 39.90 126.00 52.00 293.00 62.95 277.00 26.90 455.00 40.90 291.00 52.95 566.00 64.05 71.00 28.90 80.00 41.90 47.00 54.00 65.00 65.00 509.00 29.95 1.00 43.05 114.00 54.95 236.00 66.00 159.00 30.90 8.00 44.90 43.00 55.95 10.00 67.05 176.00 32.95 3.00 45.90 68.00 57.00 5.00 68.05 25.00 34.85 0.00 46.90 15.00 57.95 1.00 68.90 7.00 35.90 3.00 47.85 4.00 59.05 86.00 69.95 1.00 36.90 51.00 48.90 28.00 60.05 383.00 70.95 0.00 37.90 170.00 49.90 297.00 60.90 136.00 71.95 1.00 38.90 922.00 50.90 686.00 61.90 119.00 72.90 16.00 m/z abund. m/z abund. m/z abund. m/z abund. 73.95 81.00 84.95 13.00 96.05 6.00 109.05 44.00 74.95 60.00 86.00 20.00 96.95 3.00 110.05 2.00 76.00 57.00 87.05 18.00 98.05 10.00 117.05 2.00 77.05 2281.00 88.00 5.00 99.05 3.00 118.05 7.00 78.05 538.00 89.05 71.00 101.00 12.00 119.00 48.00 79.05 1480.00 90.05 12.00 102.05 54.00 121.05 3396.00 80.05 123.00 91.05 1337.00 103.05 328.00 122.05 9999.00 81.05 84.00 92.00 148.00 104.05 211.00 123.05 890.00 82.05 35.00 93.05 366.00 105.05 251.00 124.05 56.00 83.05 22.00 94.05 215.00 107.05 9120.00 125.05 3.00 83.95 2.00 95.00 46.00 108.05 700.00 131.90 0.00 m/z abund. m/z abund. m/z abund. m/z abund. 135.10 1.00 137.95 0.00 138.20 0.00 149.80 0.00 158.05 1.00 166.15 2.00 169.00 0.00 181.00 0.00 184.05 0.00 #78: 1-(4-METHYLPHENYL)-PROPANONE Modified: scaled 284 Entry Number 78 from C:\DATABASE\hjf.1 CAS 005337-93-9 Melting Point -300 Boiling Point -300 Retention Index 69.5 Mol Formula CIOH120 Mol Weight 148.088 Miscellaneous Information Aldrich: 4'-methylpropiophenone m/z abund. m/z abund, m/z 25.90 26.00 41.95 10.00 56.00 26.90 191.00 47.80 0.00 57.05 28.90 186.00 47.90 0.00 57.85 30.00 3.00 48.05 0.00 59.00 32.90 0.00 48.95 5.00 59.85 35.95 1.00 49.90 116.00 60.90 36.90 13.00 50.90 220.00 61.90 37.90 47.00 51.95 47.00 63.05 38.90 471.00 52.90 38.00 64.05 39,90 36.00 54.05 3.00 65.05 40.95 146.00 54.90 68.00 66.05 m/z abund. m/z abund. m/z 80.00 2.00 91.05 4398.00 103.05 81.00 0.00 92.05 349.00 104.05 82.05 0.00 93.05 19.00 105.05 83.00 0.00 94.05 1.00 106.05 83.90 0.00 95.00 0.00 109.00 85.00 8.00 95.80 0.00 110.05 86.00 22.00 97.00 1.00 111.05 87.05 21.00 98.00 3.00 111.90 88.00 7.00 99.05 1.00 113.05 89.05 394.00 101.05 3.00 113.95 90.05 216.00 102.05 13.00 115.05 m/z abund. m/z abund. m/z 131.00 22.00 147.15 26.00 132.05 6.00 148.05 1345.00 133.05 71.00 149.05 146.00 134.05 7.00 150.00 9.00 135.10 1.00 151.10 1.00 141.05 0.00 181.05 0.00 142.15 1.00 239.15 0.00 143.20 0.00 144.05 1.00 145.05 2.00 146.05 5.00 abund. 8.00 50.00 5.00 10.00 3.00 23.00 99.00 332.00 108.00 1395.00 82.00 abund. 37.00 17.00 34.00 4.00 1.00 1.00 0.00 0.00 1.00 0.00 41.00 abund. m/z 67.00 67.90 70.95 72.00 73.00 73.95 T4.95 76.05 77.00 78.00 79.05 m/z 116.00 117.05 119.05 120.05 121.05 122.05 126.05 127.05 128.05 129.05 130.10 m/z abund. 3.00 0.00 1.00 7.00 9.00 35.00 33.00 27.00 97.00 30.00 23.00 abund. 10.00 23.00 9999.00 910.00 55.00 1.00 2.00 5.00 8.00 6.00 1.00 abund. #79: 2-ETHYLFURAN Modified: scaled Entry Number CAS 003208-16-0 Melting Point -300 Boiling Point -300 Retention Index Mol Formula C6H80 Mol Weight 96.057 m/z abund. m/z 25.90 125.00 36.10 26.95 756.00 36.90 27.90 129.00 37.90 28.90 282.00 38.90 29.95 3.00 39.90 30.90 7.00 40.95 32.85 1.00 41.95 33.15 7.00 43.05 33.55 3,00 45.90 34.05 6.00 46.95 35.85 15.00 47.80 m/z abund. m/z 70.00 4.00 83.05 71.00 9.00 83.90 72.00 3.00 88.05 72.95 9.00 89.00 73.95 10.00 92.05 75.00 9.00 92.95 77,05 77.00 93.95 78.00 12.00 95.05 78.95 32.00 96.05 81.05 9999.00 97.05 82.00 588.00 98.05 from 285 C:ADATABASE\hjf.1 abund. m/z abund. 9.00 48.15 6.00 136.00 48.90 36.00 324.00 49.90 227.00 1331.00 50.90 384.00 266.00 51.95 230.00 882.00 53.00 2815.00 157.00 54.00 158.00 35.00 55.00 119.00 4.00 56.00 3.00 26.00 57.00 26.00 7,00 57.65 3.00 abund. m/z abund. 42.00 99.95 2.00 4.00 105.05 40.00 5.00 112.05 3.00 2.00 113.95 3.00 5.00 149.95 9.00 4.00 218.95 6.00 102.00 638.00 4175.00 284.00 24.00 58.95 59.95 60.95 62.00 62.95 64.00 65.00 66.00 67.05 68.00 68.90 m/z abund. 2.00 7.00 46.00 99.00 172.00 50.00 503.00 185.00 619.00 166.00 3.00 abund. 286 #80: NITROBENZENE Modified: scaled Entry Number 80 from C:\DATABASE\hjf.1 CAS 000098-95-3 Melting Point -300 Boiling Point -300 Retention Index 57.07 Mol Formula C6HS5SNO2 Mol Weight 123.031 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 54.00 42.00 3.00 57.85 0.00 69.95 0.00 26.90 277.00 45.90 9.00 58.55 0.00 70.90 0.00 29.90 721.00 47.90 11.00 59.90 14.00 71.95 7.00 30.90 1.00 48.90 120.00 60.90 62.00 72.95 107.00 32.95 1.00 49.90 1578.00 61.90 84.00 73.90 513.00 35.95 17.00 50.90 4755.00 62.95 161.00 75.00 325.00 36.90 179.00 = 51.95 232.00 64.05 114.00 76.05 342.00 37.90 249.00 = 52.90 19.00 65.05 1347.00 77.05 9999.00 38.90 503.00 53.90 2.00 66.05 85.00 78.05 678.00 39.90 25.00 54.95 3.00 67.00 4.00 79.00 18.00 40.90 10.00 56.00 1.00 67.95 1,00 79.95 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 80.90 1.00 103.00 1.00 120.90 0.00 86.00 3.00 103.90 0.00 121.10 0.00 87.00 7.00 104.10 1.00 123.05 6283.00 88.00 5.00 105.05 2.00 124.05 463.00 88.95 2.00 107.05 159.00 125.05 39.00 90.05 5.00 108.00 11.00 126.00 3.00 91.05 17.00 109.00 2.00 128.00 1.00 93.05 1396.00 115.00 1.00 142,95 0.00 94.05 92.00 116.05 1.00 154.10 3.00 95.00 5.00 117.10 1.00 156.10 2.00 96.00 1.00 120.05 0.00 180.95 0.00 287 #81: 3-ETHYLBENZOIC ACID Modified: scaled Entry Number 81 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 80.9 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z abund. m/z abund. m/z abund. 25.90 32.00 39,90 57.00 55.00 55.00 72.00 3.00 27.00 414.00 41.00 73.00 58.95 24.00 73.00 48.00 28.90 26.00 42.00 8.00 59.95 28.00 74,00 223.00 29.95 3.00 44,90 154.00 60.95 54.00 75.00 217.00 34.10 4.00 47.95 6.00 61.95 181.00 76.00 216.00 34.85 2.00 49.00 38.00 62.95 538.00 77.05 2482.00 35.95 9.00 49.90 478.00 64.05 142.00 78.05 574.00 36.30 3.00 50.90 1124.00 65.00 456.00 79.05 1529.00 36.95 34.00 51.95 211.00 65.95 98.00 80.00 104.00 37.90 115.00 52.95 283.00 66.95 13.00 81.05 23.00 38.90 624.00 54.00 17.00 68.00 5.00 84.05 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 85.05 13.00 95.95 4.00 108.05 177.00 123.00 21.00 86.00 36.00 98.00 25.00 109.00 18.00 123.95 5.00 87.00 48.00 99.05 7,00 110.10 6.00 127.10 3.00 88.05 23.00 100.00 2.00 115.00 7.00 129.05 14.00 89.00 590.00 101.05 55.00 116.05 3.00 130.05 1.00 90.05 354.00 102.05 177.00 117.05 20.00 131.00 201.00 91.05 1915.00 103.05 1082.00 118.05 52.00 132.05 120.00 92.05 166.00 104.05 334.00 119.05 28.00 133.05 520.00 93.00 17.00 105.05 9999.00 120.05 14.00 135.05 5308.00 94.00 13.00 106.05 1120.00 = 121.05 14.00 136.05 494.00 95.05 6.00 107.05 2397.00 122.05 76.00 137.05 49.00 m/z abund. m/z abund. m/z abund. m/z abund. 138.05 12.00 169.05 0.00 141.10 1.00 181.05 1,00 147.10 4.00 218.95 3.00 148.05 40.00 149.05 103.00 150.05 6076.00 151.05 598.00 152.05 55.00 153.10 6.00 154.20 1.00 164.05 3.00 288 #82: 3-METHYL-4-NITROBENZYL ALCOHOL Modified: scaled Entry Number 82 from C:\DATABASBE\hjfl CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 81.829 Mol Formula C8H9INO3 Mol Weight 167.057 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 59.00 38.90 2073.00 53.90 50.00 64.00 722.00 27.05 443.00 39.90 167.00 54.95 349.00 65.05 6685.00 28.90 651.00 40.95 524.00 56.00 27.00 66.00 501.00 29.90 257.00 42.00 66.00 57.05 1014.00 67.05 247.00 33.30 6.00 46.95 4.00 57.95 45.00 68.00 43.00 34.70 1.00 47.95 13.00 59.00 18.00 70.00 8.00 35.00 2.00 48.90 57.00 59.65 18,00 71.05 29.00 35.85 6.00 49.95 578.00 59,90 3.00 72.10 15.00 36.05 2.00 50.95 1185.00 60.95 200.00 73.05 97.00 36.85 120.00 52.00 349.00 61.95 638.00 74.00 262.00 37.90 314.00 53.00 359.00 63.00 2041.00 75.00 276.00 m/z abund. m/z abund. m/z abund. m/z, abund. 76.00 156.00 87.00 143.00 98.05 20.00 109.05 75.00 77.05 1766.00 88.05 72.00 99.05 21.00 110.15 15.00 78.05 488.00 89.05 2131.00 99.95 6.00 111.05 12.00 79.05 502.00 90.05 974.00 101.00 17.00 112.05 8.00 80.00 117.00 91.05 2762.00 102.00 37.00 113.15 10.00 81.00 114.00 92.05 3406.00 103.05 77.00 114.00 4.00 82.05 31.00 93.00 555.00 104.05 91.00 115.10 9.00 83.05 11.00 94.05 63.00 105.05 164.00 116.05 21.00 83.95 18.00 95.05 363.00 106.05 924.00 117.05 396.00 85.05 91.00 96.00 81.00 107.05 406.00 118.00 689.00 85.95 175.00 97.10 23.00 108.05 103.00 119.00 383.00 m/z abund. m/z abund. m/z abund. m/z abund. 120.05 768.00 135.05 718.00 153.10 19.00 176.05 4.00 121.00 236.00 136.05 92.00 160.05 4.00 178.20 4.00 122.05 110.00 137.05 20.00 161.15 8.00 180.95 7.00 123.05 1142.00 138.05 4.00 162.20 4.00 190.10 18.00 124.05 112.00 144.95 8.00 163.05 4.00 206.05 4.00 125.10 14.00 146.05 67.00 164.00 163.00 208.15 303.00 128.15 4.00 148.05 9999.00 165.05 872.00 209.10 49.00 131.00 4.00 149.05 946,00 166.05 101.00 210.20 4.00 132.05 17.00 150.05 67.00 167.15 18.00 219.95 1.00 133.05 38.00 151.05 1284.00 169.00 5.00 134.05 849.00 152.05 159.00 175.10 31.00 289 #83: 3,5-DIMETHYLPYRAZOLE Modified: scaled Entry Number 83 from C:A\DATABASE\hjf.l CAS 000067-51-6 Melting Point -300 Boiling Point -300 Retention Index 54.46 Mol Formula CS5SH8N2 Mol Weight 96.069 m/z abund. m/z abund. m/z abund. 25.90 172.00 35.30 1.00 50.90 225.00 27.05 475.00 35.95 12.00 51.90 283.00 27.90 898.00 36.90 94.00 52.95 213.00 28.90 159.00 37.90 209.00 54.00 1868.00 29.90 189.00 38.90 1253.00 55.05 543.00 30.90 24.00 39.90 419.00 56.05 223.00 31.90 206.00 40.90 1131.00 58.40 1.00 33.90 1.00 41.95 1040.00 58.95 4.00 34.60 2.00 46.95 146.00 60.00 12.00 34.85 5.00 48.90 22.00 60.90 46.00 35.05 2.00 49.90 96.00 61.90 93.00 m/z abund. m/z abund. m/z abund. 77.00 11.00 96.05 9999.00 118.95 2.00 78.00 130.00 97.05 639.00 120.00 = 7.00 79.00 74.00 98.05 11.00 121.00 3.00 80.05 36,00 104.05 1.00 131.95 2.00 81.05 1358.00 104.90 1.00 180.95 1.00 82.05 79.00 105.10 5.00 83.05 7.00 108.05 1.00 88.55 1.00 111.05 4.00 91.05 6.00 114.00 0.00 93.00 11.00 115.05 1.00 95.05 7728.00 117.10 4,00 #84: 3,5-DIMETHYLPYRAZOLE Modified: scaled Entry Number 84 from C:\DATABASE\hjfl CAS 000108-39-4 Melting Point -300 Boiling Point -300 Retention Index 62.06 Mol Formula C7H80 m/z 62.95 64.00 65.00 66.00 67.05 68.05 68.95 73.15 73.80 74.95 75.95 m/z abund. 164.00 47.00 516.00 194.00 293.00 663.00 129.00 1.00 1.00 6.00 8.00 abund. 290 Mol Weight 108.057 m/z abund. m/z abund. m/z abund. m/z abund. 25.85 72.00 41.90 61.00 55.95 8.00 65.95 153.00 26.90 502.00 46.80 1.00 57.00 4.00 66.95 90.00 28.90 73.00 46.90 0.00 58.10 2.00 68.00 85.00 32.95 0.00 47.95 6.00 58.40 0.00 68.90 31.00 34.30 0.00 48.90 51.00 58.65 0.00 70.00 2.00 35.90 9.00 49.90 397.00 59.90 13.00 71.05 0.00 36.90 124.00 50.90 754.00 60.90 82.00 71.90 3.00 37.90 333.00 52.00 395.00 61.90 179.00 72.90 29.00 38.90 1190.00 52.90 765.00 62.90 426.00 73.90 103.00 39.90 194.00 53.90 428.00 64.00 126.00 75.00 50.00 40.95 116.00 54.90 207.00 65.00 270.00 76.00 17.00 m/z abund. m/z abund. m/z abund. m/z abund. 77.05 2338.00 88.05 1.00 102.15 0.00 117.05 0.00 78.05 488.00 89.00 393.00 103.00 2.00 121.05 1.00 79.05 2700.00 90.05 1152.00 104.05 0.00 122.10 1.00 80.05 1020.00 91.05 537.00 105.00 65.00 128.15 0.00 81.00 156.00 92.05 47.00 107.05 8532.00 145.05 0.00 82.05 27.00 93.00 21.00 108.05 9999.00 = 152.05 1.00 83.05 2.00 94.00 4.00 109.05 773.00 165.10 1.00 83.95 8.00 95.05 1.00 110.05 47.00 167.05 2.00 84.95 21.00 96.05 1.00 111.10 = 3.00 86.00 29.00 = 97.00 1.00 115.05 0.00 87.00 23.00 101.00 2.00 115.90 0.00 #85: 2,5-DIMETHYLBENZOIC ACID Modified: scaled Entry Number 85 from C:\DATABASE\hjf.l CAS 000611-01-8 Melting Point -300 Boiling Point -300 Retention Index 79.569 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 39.00 46.95 4.00 57.00 11.00 70.00 4.00 26.90 523.00 47.65 3.00 57.95 10.00 71.00 8.00 28.90 16.00 47.95 0.00 59.00 69.00 72.05 4.00 35.85 8.00 48.95 40.00 59.95 28.00 73.00 36.00 36.95 62.00 49.95 449.00 60.90 85.00 74.00 240.00 37.90 178.00 50.95 1821.00 61.90 274.00 74.90 203.00 38.90 1085.00 51.90 494.00 62.95 703.00 76.05 206.00 39.90 95.00 52.95 539.00 64.00 166.00 77.05 2983.00 40.95 42.00 44.90 m/z 81.00 82.00 83.00 84.00 85.00 85.95 87.00 88.00 89.00 90.05 91.05 m/z 132.05 133.05 134.05 135.05 136.05 137.05 138.05 143.05 147.05 148.05 149.05 201.00 24.00 63.00 abund. 19.00 6.00 6.00 8.00 30.00 58.00 68.00 25.00 271.00 93.00 1729.00 abund. 9999.00 3685.00 337.00 348.00 39.00 9.00 1.00 1.00 28.00 30.00 253.00 54.00 54.95 56.05 m/z 92.05 93.00 94.00 95.05 96.05 97.00 98.05 98.95 101.05 102.00 103.05 m/z 150.05 151.05 152.05 153.10 162.20 164.05 169.00 180.95 38.00 76.00 8.00 abund. 146.00 99.00 17.00 13.00 12.00 12.00 39.00 12.00 49.00 290.00 1953.00 abund. 8890.00 878.00 81.00 7.00 1.00 1.00 1.00 1.00 #86: 3-NITROBENZENE METHANOL Modified: scaled Entry Number CAS 000619-25-0 Melting Point -300 Boiling Point -300 Retention Index 86.629 Mol Formula CTHTNO3 Mol Weight 153.042 from C:\DATABASE\hjfl Miscellaneous Information Aldrich: 3-nitrobenzyl alcohol m/z 25.90 26.90 28.90 29.90 30.90 abund. 82.00 741.00 541.00 428.00 703.00 m/z 38.90 39.90 40.95 41.95 45.90 abund. 1514.00 179.00 326.00 38.00 30.00 291 65.00 65.90 67.95 m/z 104.05 105.05 106.05 107.05 108.05 109.05 110.05 111.15 112.05 115.05 116.05 m/z 53.00 54.90 56.05 57.05 58.00 753.00 865.00 12.00 abund. 5305.00 5984.00 548.00 195.00 17.00 7.00 1.00 1.00 1.00 5.00 7.00 abund. abund. 1081.00 260.00 13.00 4.00 0.00 78.05 79.05 80.00 m/z 117.05 118.00 119.00 120.05 121.05 122.00 122.95 123.10 129.05 130.05 131.00 m/z m/z 65.00 66.00 67.00 68.00 70.00 1698.00 1927.00 120.00 abund. 8.00 18.00 122.00 19.00 159.00 34.00 4.00 3.00 11.00 3.00 41.00 abund. abund. 406.00 257.00 178.00 48.00 1.00 292 32.95 1.00 46.90 5.00 58.90 33.95 0.00 47.85 10.00 59.95 34.70 1.00 48.90 95.00 60.90 35.90 9.00 49.90 1682.00 61.95 36.90 165.00 50.90 3596.00 63.00 37.90 360.00 51.95 911.00 64.00 m/z abund. m/z abund. m/z 77.05 9999.00 89.05 6433.00 101.00 78.05 3603.00 90.00 1018.00 102.05 79.05 1270.00 91.05 181.00 103.05 80.05 95.00 92.05 191.00 104.05 81.05 41.00 93.05 70.00 105.05 82.05 5.00 94,05 526.00 106.05 83.05 3.00 95.05 93.00 107.05 83.95 8.00 96.05 7.00 108.05 85.05 38.00 97.05 1.00 109.05 86.00 81.00 98.10 1.00 110.00 87.00 82.00 99.05 3.00 111.05 m/z abund. m/z abund. m/z 125.00 165.00 137.05 613.00 152.05 126.00 14.00 138.05 56.00 153.05 127.05 2.00 139.05 10.00 154,00 128.05 3,00 140.05 2.00 155.05 129.05 3.00 141.10 2.00 156.05 130.05 3.00 143.05 1.00 157.15 132.05 11.00 145.05 0.00 163.05 133.05 8.00 147.05 2.00 164.00 134.05 17.00 148.05 2.00 166.00 135.05 78.00 150.05 206.00 167.05 136.05 4815.00 151.05 104.00 168.10 #87: 5-METHYL-2(3H)-FURANONE Modified: scaled Entry Number 87 from C:ADATABASE\hjf.1 CAS 000591-12-8 Melting Point -300 Boiling Point -300 Retention Index 39.77 Mol Formula C5H602 Mol Weight 98.037 Miscellaneous Information Aldrich: alpha-angelicalactone m/z abund. m/z abund. m/z 25.90 893.00 36.90 172.00 51.95 26.90 2497.00 37.85 215.00 52.90 0.00 17.00 143.00 406.00 1527.00 407.00 abund. 3.00 3.00 14.00 203.00 2433.00 4278.00 3637.00 2323.00 164.00 12.00 2.00 abund. 745.00 4465.00 475.00 106.00 9.00 1.00 2.00 2.00 2.00 4.00 3.00 abund. 148.00 475.00 71.05 72.05 72.90 73.95 75.00 76.05 m/z 112.00 115.05 116.00 117.05 118.05 119.00 120.00 121.05 122.05 123.05 124.05 m/z 169.00 176.00 178.05 181.10 182.05 183.05 184.05 186.05 193.00 194.10 195.05 m/z 61.95 62.95 2.00 6.00 93.00 564.00 525.00 1030.00 abund. 1.00 1.00 2.00 2.00 3.00 2.00 40.00 281.00 98.00 141.00 831.00 abund. 1.00 0.00 2.00 2.00 1.00 2.00 2.00 3.00 0.00 2.00 1.00 abund. 2.00 1.00 27.90 262.00 38.90 28.90 146.00 39.90 29.95 3.00 41.00 30.90 20.00 41.90 32.90 3.00 42,95 33.90 8.00 47.90 34.65 2.00 48.90 34.85 5.00 49.90 35.90 31.00 50.90 m/z abund. m/z 72.00 6.00 90.95 72.80 1.00 92.90 76.95 3.00 93.90 77.95 2.00 96.05 78.95 15.00 97.05 79.95 5.00 98.05 80.40 1.00 99.05 81.00 3.00 100.00 81.90 220.00 101.05 82.95 88.00 102.55 83.95 7.00 103.05 #88: 4-NITROTOLUENE Modified: scaled Entry Number 88 from CAS 000099-99-0 Melting Point -300 Boiling Point -300 Retention Index 66.689 Mol Formula CTH7NO2 Mol Weight 137,048 m/z abund. m/z. 25.90 68.00 39.90 26.90 238.00 40.95 28.90 2.00 42.05 29.90 439.00 45.90 33.40 0.00 47.95 33.95 1.00 48.90 34.65 0.00 49.90 35.95 7,00 50.90 36.90 120.00 51.95 37.90 306.00 52.95 38.90 2308.00 53.95 m/z abund. m/z 76.00 104.00 86.95 1041.00 54.05 178.00 54.90 505.00 55.95 1336.00 56.95 6738.00 58.05 16.00 58.80 109.00 59.15 327.00 59.95 251.00 60.95 abund. m/z 2.00 105.05 1.00 106.05 1.00 120.10 69.00 149.95 27.00 219.95 9379.00 542.00 50.00 6.00 1.00 1.00 C:\DATABASE\hjf.] abund. m/z 160.00 54.90 525.00 56.00 22.00 56.30 20.00 56.95 7.00 57.30 64.00 58.55 721.00 59.05 1005.00 59.95 298.00 60.90 210.00 61.90 14.00 62.90 abund. m/z 100.00 97.95 293 449.00 9999.00 426.00 30.00 2.00 1.00 1.00 3.00 6.00 abund. 9.00 1.00 3.00 2.00 0.00 abund. 8.00 1.00 0.00 1.00 0.00 0.00 0.00 17.00 178.00 544.00 1612.00 abund. 1.00 63.80 64.10 64.95 65.95 67.00 68.05 68.95 70.05 71.05 m/z m/z 64.00 65.00 66.00 67.00 67.75 67.90 68.05 71.95 72.90 73.90 74.95 m/z 110.10 2.00 3.00 3.00 6.00 5.00 46.00 313.00 1234.00 60.00 abund. abund. 432.00 7437.00 408.00 14.00 0.00 1.00 2.00 3.00 32.00 185.00 154.00 abund. 1.00 294 77.00 1521.00 88.05 36.00 98.95 4.00 110.40 0.00 78.00 304,00 89.05 1361.00 101.00 0.00 115.00 1.00 79.05 1423.00 90.00 416.00 102.05 3.00 116.10 2.00 80.05 99.00 91.05 9999.00 103.00 4.00 117.00 2.00 80.95 6.00 92.05 779.00 104.00 27.00 118.00 3.00 82.05 1.00 93.00 27.00 105.00 18.00 119.00 0.00 83.15 0.00 94.05 2.00 106.00 93.00 120.05 18.00 83.95 16.00 95.05 1.00 107.05 2509.00 121.05 206.00 84.90 66.00 95.30 0.00 108.05 198.00 122.05 21.00 85.95 131.00 96.00 1.00 109.00 13.00 123.05 3.00 m/z abund. m/z abund. m/z abund. m/z abund. 128.15 0.00 182.05 0.00 131.95 2.00 219.95 0.00 133.00 2.00 135.05 16.00 137.05 9548.00 138.05 788.00 139.05 67.00 140.00 4,00 145.05 0.00 156.10 2.00 181.00 0.00 #89: 2,5-DIMETHYLBENZOIC ACID Modified: scaled Entry Number 89 from C:ADATABASE\hjf.1 CAS 0006 10-72-0 Melting Point -300 Boiling Point -300 Retention Index 79.219 Mol Formula C9H1002 Mol Weight 150.068 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 59.00 38.90 1235.00 52.90 694.00 65.00 909.00 26.95 765.00 39.90 124.00 53.95 60.00 65.90 1120.00 28.90 94.00 40.95 256.00 54.95 87.00 66.95 3.00 29.90 6.00 41.95 34.00 57.65 3.00 67.95 7.00 32.95 14.00 44.90 165.00 57.90 4.00 69.95 3.00 33.70 8.00 47.65 3.00 58.95 131.00 71.90 3.00 34.05 3.00 47.85 6.00 59.90 70.00 72.95 80.00 35.85 22.00 48.90 60.00 60.90 126.00 73.95 337.00 36.05 6.00 49.85 651.00 61.90 321.00 74.90 295.00 36.95 84.00 50.90 2598.00 62.95 835.00 76.00 272.00 37.95 208.00 51.90 697.00 63.95 205.00 76.95 3952.00 m/z abund. m/z abund. m/z abund. m/z abund. 295 78.00 2225.00 85.95 103.00 96.10 31.00 79.00 2406.00 87.00 94.00 96.95 31.00 80.05 182.00 87.95 50.00 97.95 63.00 81.00 42.00 88.95 351.00 99.00 14.00 82.00 25.00 90.05 134.00 99.95 1.00 83.10 18.00 91.00 2328.00 101.00 96.00 83.55 4.00 92.00 226.00 102.05 373.00 83.80 4.00 93.00 179.00 103.05 2659.00 83.90 18.00 94.00 38.00 104.05 8851.00 84.05 11.00 95.00 35.00 105.05 8326.00 85.00 18.00 95.90 4.00 106.05 852.00 m/z abund. m/z abund. m/z abund. 120.00 35.00 147.05 57,00 121.00 73.00 148.05 53,00 122.00 50.00 149.05 401.00 129.00 21.00 150.00 9999.00 130.95 346.00 151.05 1014.00 132.05 9681.00 152.05 116.00 133.05 2251.00 164.00 7.00 134.05 219.00 168.95 11.00 135.05 799,00 180,95 3.00 136.05 108.00 220.05 3.00 137.00 29.00 #90: 3-METHYL-4-NITROPHENOL Modified: scaled Entry Number 90 from C:A\DATABASE\hjf.l CAS 002581-34-2 Melting Point -300 Boiling Point -300 Retention Index 89.5 Mol Formula C7H7NO3 Mol Weight 153.042 m/z abund. m/z abund. m/z abund. 25.90 127.00 37.90 512.00 50.90 2063.00 26.95 1093.00 38.90 1938.00 51.90 1734.00 28.90 204.00 39.90 283.00 52.90 2723.00 29,90 402.00 40.90 734.00 53.90 381.00 30.90 21.00 41.95 151.00 54.90 1713.00 34.15 9.00 45.90 5.00 56.00 101.00 34.40 5.00 46.90 29.00 57.00 124.00 34.80 3.00 47.80 19.00 57.80 9,00 35.10 9.00 48.05 17.00 57.90 34.00 35.90 10.00 48.90 86.00 58.95 3.00 36.85 180.00 49.90 773.00 59.90 31.00 107.00 108.00 109.05 110.05 114.00 115.05 116.00 117.05 117.90 118.10 118.95 m/z 60.95, 61.90 62.90 63.95 64.90 65.90 66.95 67.90 68.90 70.00 71.05 264.00 42.00 20.00 3.00 10.00 6.00 10.00 27.00 8.00 22.00 159.00 abund. abund. 156.00 438.00 1007.00 271.00 1124.00 503.00 978.00 742.00 110.00 43.00 84.00 m/z 71.95 72.95 73.90 74.90 75.95 76.90 77.95 78.95 79.95 80.90 81.95 m/z 116.00 116.95 118.00 118.90 120.05 121.00 122.00 123.00 124.00 125.00 126.10 m/z 168.95 175.05 176.05 180.95 190.95 191.95 192.90 206.95 207.95 208.90 218.95 #91: 2,5-DIHYDRO-2,5-DIMETHOXY-2-METHYLFURAN abund. 21.00 89.00 258.00 168.00 184.00 6379.00 1271.00 974.00 2347.00 2014.00 273.00 abund. 17.00 5.00 45.00 40.00 52.00 108.00 347.00 771.00 117.00 19.00 36.00 abund. 7.00 7,00 3.00 3.00 9.00 7.00 29.00 26.00 15.00 15.00 22.00 Modified: scaled m/z 83.00 84.00 85.05 85.95 86.90 87.95 88.95 89.90 90.95 91.90 92.95 m/z 126.80 127.05 128.10 128.95 130.90 132.00 133.00 134.00 135.05 136.00 137.00 m/z from C:\DATABASE\hjf.1 Entry Number CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 37.92 Mol Formula C7H1203 Mol! Weight 144.078 abund. 57.00 38.00 79.00 65.00 58.00 40.00 124.00 490.00 156.00 241.00 198.00 abund. 7.00 14.00 15.00 10.00 12.00 36.00 33.00 22.00 228.00 9999.00 1041.00 abund. 296 m/z 94.00 95.00 95.95 97.00 98.00 99.05 100.95 101.95 103.00 104.00 105.00 m/z 138.00 139.10 140.00 141.00 144.95 146.95 147.95 149.05 150.00 151.00 151.95 m/z abund. 417.00 225.00 125.00 33.00 12.00 34.00 7.00 17.00 40.00 86.00 354.00 abund. 120.00 36.00 15.00 19.00 2.00 21.00 12.00 19.00 48.00 27.00 9.00 abund. m/z 105.95 107.00 108.00 108.95 110.05 111.00 111.90 112.05 113.05 113.95 114.95 m/z 152.95 154.00 155.00 155.80 156.05 160.95 163.00 163.95 165.00 165.95 167.00 abund. 326.00 679.00 1206.00 701.00 103.00 27.00 17.00 12.00 5.00 7.00 14.00 abund. 4419.00 380.00 67.00 7.00 7.00 7.00 7.00 36.00 12.00 24.00 36.00 abund. m/z 25.90 26.90 27.90 28.90 29.90 30.90 31.90 32.95 33.95 34,30 35.00 69.00 70.00 71.05 72.00 73.05 74.00 75.05 76.05 77.00 79.00 81.05 m/z 131.95 143.05 144.05 145.10 #92: 2-METHOXYPHENOL abund. 142.00 712.00 122.00 766.00 54.00 186.00 48.00 70.00 0.00 0.00 1.00 abund. 462.00 256.00 957.00 44,00 7.00 4.00 40.00 3.00 2.00 165.00 3518.00 abund. 1.00 491.00 39.00 5.00 Modified: scaled m/z 35.90 36.90 37.90 38.90 39.95 40.95 42.05 42.90 44,95 45.95 46.95 82.05 83.05 84.00 85.05 86.00 87.05 88.00 89.05 89.90 91.00 92.95 m/z from C:\DATABASE\hjf.1 Entry Number CAS 000090-05-1 Melting Point -300 Boiling Point -300 Retention Index 56.81 Mol Formula C7H802 Mol Weight 124.052 Miscellaneous Information Aldrich: guaiacol m/z 25.90 26.90 abund. 222.00 776.00 m/z 36.90 37.90 abund. 1.00 30.00 87.00 907.00 184.00 877.00 508.00 2154.00 541.00 11.00 22.00 abund. 321.00 559.00 113.00 1829.00 104.00 26.00 3.00 6.00 1.00 1.00 1.00 abund. abund. 114.00 275.00 297 m/z 48.00 48.90 49,95 50.90 52.00 53.05 54.00 55.05 56.05 57.00 58.00 m/z 93.95 95.05 96.05 97.05 98.05 99.05 101.05 102.05 103.05 104.05 109.15 m/z 52.90 33.90 abund. 1.00 8.00 88.00 162.00 102.00 2295.00 507.00 2218.00 112.00 151.00 30.00 abund. 1.00 32.00 11.00 203.00 109.00 23.00 1190.00 67.00 8.00 0.00 0.00 abund. abund. 1544.00 157.00 58.90 59.95 60.95 61.90 62.95 64.05 64.30 65.00 65.95 67.05 68.00 111.05 112.05 113.05 114.05 115.05 116.05 117.05 127.05 129.05 130.05 131.00 m/z 63.90 64.90 abund. 948.00 23.00 18.00 4.00 5.00 6.00 1.00 15.00 6.00 18.00 106.00 abund. 924.00 295.00 9999.00 667.00 87.00 6.00 0.00 4.00 1176.00 77.00 2.00 abund. abund. 180.00 491.00 28.90 171.00 38.90 768.00 29.90 12.00 39.90 70.00 30.90 60.00 40.90 140.00 32.95 0.00 41.90 50.00 33.65 0.00 47.55 11.00 33.85 0.00 48.90 62.00 34.30 1.00 49.90 414.00 34.80 0.00 50.90 653.00 35.95 8.00 51.90 739.00 m/z abund. m/z abund. 74.90 31.00 88.15 0.00 75.90 35.00 88.95 1.00 76.90 321.00 89.90 4.00 77.90 49.00 90.95 7.00 78.90 116.00 91.90 48.00 80.00 174.00 92.90 56.00 80.90 4404.00 94.00 29,00 81.90 247.00 95.00 166.00 82.90 16.00 96.05 32.00 83.95 2.00 97.00 3.00 84.80 0.00 98.00 0.00 m/z abund. m/z abund. 150.05 0.00 168.95 0.00 #93: DIHYDRO-2,5-FURANDIONE Modified: scaled Entry Number 93 from C:\DATABASE\hjfl CAS 000108-30-5 Melting Point -300 Boiling Point -300 Retention Index 64.45 Mol Formula C4H403 Mol Weight 100.016 Miscellaneous Information Aldrich: succinic anhydride m/z abund. m/z abund. 25.90 2053.00 39.90 15.00 26.95 2000.00 40.95 113.00 27.90 9999.00 41.90 501.00 28.90 481.00 44,90 46.00 29.95 9.00 45.90 11.00 32.95 4.00 47.40 2.00 34.55 3.00 48.00 3.00 35.90 37.00 50.90 0.00 298 54.90 55.90 56.85 58.00 58.90 59.85 60.90 61.90 62.90 m/z 100.90 101.30 102.95 104.00 104.95 106.00 106.90 108.90 109.90 110.90 112.00 m/z 55.00 55.95 57.00 57.95 59.05 61.05 63.85 65.00 235.00 11.00 3.00 1.00 2.00 11.00 70.00 188.00 434.00 abund. 0.00 0.00 1.00 3.00 6.00 3.00 13.00 9999.00 672.00 60.00 4.00 abund. abund. 295.00 5259.00 175.00 13.00 1.00 2.00 5.00 3.00 65.90 66.90 67.95 68.90 69.90 70.85 71.85 72.90 73.90 m/z 114.90 115.15 117.05 120.90 121.95 124,00 124.95 126.00 127.00 142.95 144.95 m/z m/z 68.90 78.00 79.05 80.00 85.90 90.05 91.05 92.05 106.00 87.00 15.00 14.00 2.00 2.00 1.00 12.00 51.00 abund. 1.00 0.00 1.00 35.00 11.00 9083.00 721.00 63.00 4.00 0.00 0.00 abund. abund. 3.00 3.00 4.00 3.00 1.00 1.00 1.00 1.00 299 36.90 70.00 51.90 46.00 65.90 1.00 37.90 35.00 52.90 161.00 67.05 1.00 38.95 10.00 53.90 37.00 68.05 2.00 m/z abund. m/z abund. m/z abund. 103.05 7.00 168.95 1.00 106.05 5.00 107.05 10.00 108.05 9.00 114.00 1.00 120.05 2.00 134.00 3.00 134.20 1.00 150.00 1.00 150.20 1.00 164.05 3.00 #94: 5-METHYL-2-NITROBENZYL ALCOHOL Modified: scaled Entry Number 94 from C:\DATABASE\hjf.l CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 85.969 Mol Formula C8H9NO3 Mol Weight 167.057 m/z abund. m/z abund. m/z abund. 25.90 92.00 38.90 3067.00 53.90 260.00 26.90 889.00 39.90 399.00 54.90 418.00 28.90 459.00 40.90 1449.00 55.95 29.00 29.90 473.00 41.90 141.00 57.00 21.00 30.90 314.00 46.90 123.00 57.90 0.00 32.95 2.00 47.85 11.00 58.10 6.00 33.85 2.00 48.90 58.00 58.90 41.00 35.15 0.00 49.90 892.00 59.90 24,00 35.90 4.06 50.90 2329.00 60.90 177.00 36.90 114.00 51.90 994.00 61.90 636.00 37.90 358.00 52.90 1529.00 62.90 1958.00 m/z abund. m/z abund. m/z abund. 74.90 300.00 85.90 152.00 97.00 22.00 75.90 484.00 86.90 139.00 97.90 32.00 76.90 6608.00 88.05 58.00 99.00 14.00 77.95 4056.00 88.90 1642.00 99.90 2.00 79.00 1893.00 90.00 832.00 100.95 24.00 80.00 279.00 91.05 9437.00 101.95 205.00 81.00 266.00 92.05 2678.00 103.00 382.00 100.00 101.05 102.05 64.00 64.90 65.90 66.90 67.90 68.90 69.95 71.05 71.95 72.90 73.90 108.00 109.00 110.05 111.05 112.05 113.05 113.90 83.00 40.00 1.00 abund. abund. 583.00 8026.00 4081.00 847.00 98.00 47.00 17.00 10.00 4.00 40.00 285.00 abund. 127.00 53.00 8.00 8.00 4.00 2.00 0.00 82.00 83.00 83.95 84.90 119.00 120.05 121.05 122.00 123.05 123.90 125.00 126.00 127.10 128.00 129.05 176.80 178.00 178.95 180.00 180.95 182.05 183.00 192.95 206.95 208.95 36.00 17.00 14.00 57.00 abund. 2005.00 586.00 440.00 231.00 27.00 17.00 6.00 3.00 1.00 3.00 3.00 abund. 1.00 2.00 1.00 1.00 3.00 4.00 2.00 1.00 0.00 1.00 93.05 94.05 95.00 96.00 m/z 129.95 130.90 132.00 133.05 134.05 135.05 136.00 137.05 138.00 139.05 140.00 m/z #95: 2-NITROTOLUENE Modified: scaled Entry Number CAS 000088-72-2 Melting Point -300 Boiling Point -300 Retention Index 62.049 Mol Formula C7H7TNO2 Mol Weight 137.048 m/z abund. m/z 25.90 69.00 40.95 26.90 226.00 42.00 27.90 22.00 42.90 28.90 59.00 45.90 29.90 218.00 46.90 30.90 8.00 47.95 36.00 6.00 48.90 from 6509.00 104.05 1389.00 105.00 114.00 106.05 14.00 107.05 abund. m/z 65.00 141.10 18.00 141.95 79.00 143.05 235.00 144.05 296.00 144.95 465.00 146.05 50.00 148.00 25.00 149.00 58.00 150.05 9.00 151.05 4.00 152.00 abund. m/z C:\DATABASE\hjf.1 abund. m/z 486.00 53.95 23.00 55.00 64.00 56.00 37.00 58.95 2.00 60.00 6.00 60.90 48.00 61.95 300 9999.00 1255.00 1041.00 812.00 abund. 3.00 1.00 3.00 1.00 2.00 4.00 333.00 342.00 255.00 39.00 14.00 abund. abund. 17.00 19.00 3.00 1.00 18.00 159.00 479.00 115.00 116.00 117.05 118.00 153.00 154.15 161.00 162.05 163.00 163.95 165.00 165.95 167.00 168.00 168.95 67.05 68.05 71.90 73.00 74.05 75.05 76.05 1.00 8.00 19.00 633.00 abund. 3.00 2.00 5.00 1.00 2.00 10.00 17.00 37.00 9.00 10.00 2.00 abund. abund. 36.00 10.00 4.00 29.00 157.00 140.00 140.00 36.90 37.90 38.90 40.00 81.00 82.05 83.05 83.90 85.05 86.00 87.00 89.05 90.05 91.05 92.05 m/z 156.10 134.00 334.00 2277.00 171.00 abund. 20.00 4.00 0.00 5.00 50.00 97.00 74.00 1776.00 696.00 4296.00 4535.00 abund. 3.00 49.90 50.90 52.05 53.05 93.05 94.05 95.05 97.05 98.00 98.30 99.05 100.80 101.05 102.05 103.05 608.00 1087.00 345.00 216.00 abund. 702.00 37.00 1.00 0.00 2.00 0.00 5.00 1.00 0.00 10.00 4.00 abund. #96: 4-METHYLNITROPHENOL Modified: scaled from CA\DATABASE\hjf1 Entry Number CAS 000106-44-5 Melting Point -300 Boiling Point -300 Retention Index 61.909 Mol Formula C7H80 Mol Weight 108.057 Miscellaneous Information Aldrich: p-cresol m/z 25.90 26.90 27.90 28.90 29,95 30.90 32.80 33.40 34.65 35.00 35.95 m/z 71.95 73.00 abund. 114.00 589.00 4.00 97.00 3.00 13.00 0.00 0.00 0.00 1.00 6.00 abund. 3.00 25.00 m/z 36.90 37.90 38.95 39.90 40.95 41.90 42.95 44.95 45.90 46.75 47.05 m/z 83.05 83.95 abund. 85.00 197.00 825.00 133.00 56.00 37.00 98.00 12.00 3.00 1.00 0.00 abund. 1.00 6.00 301 63.05 64.05 65.05 66.05 m/z 104.05 105.05 106.05 107.05 108.05 109.05 110.10 115.05 116.00 117.10 118.10 m/z m/z 47.95 48.90 49.90 50.90 52.05 53.05 54.00 54.90 55.95 57.05 58.00 94.00 95.40 1551.00 714.00 7836.00 560.00 abund. 29.00 28.00 47.00 56.00 13.00 3.00 1.00 0.00 1.00 3.00 6.00 abund. abund. 6.00 67.00 461.00 841.00 442.00 842.00 435.00 232.00 9.00 3,00 0.00 abund. 3.00 0.00 77.05 78.05 79.05 80.05 m/z 120.05 121.05 122.05 123.05 128.10 129.05 130.15 137.05 138.05 139.05 140.05 m/z m/z 59.00 59.95 60.95 62.00 63.00 64.05 65.05 66.05 67.00 68.05 69.95 m/z 110.05 111.05 1655.00 376.00 264.00 64.00 abund. 9999.00 833.00 52.00 4.00 1.00 0.00 1.00 783.00 79.00 7.00 0.00 abund. abund. 0.00 10.00 71.00 150.00 339.00 82.00 177.00 102.00 41.00 42.00 1.00 abund. 41.00 2.00 74.05 75.05 76.05 77.05 78.05 79,05 80.05 81.05 82.05 m/z 166.20 167.15 183.15 #97: 2-NITRO-1,3-DIMETHYLBENZENE 87.00 42.00 0.00 2356.00 481.00 1909.00 906.00 153.00 22.00 abund. 0.00 2.00 0.00 Modified: scaled Entry Number 97 CAS 00008 1-20-9 Melting Point -300 Boiling Point -300 Retention Index 62.71 Mol Formula C8HINO2 Mol Weight 151.062 85.00 86.00 87.05 88.00 89.05 90.05 91.05 92.05 93.05 m/z from C:\DATABASE\bjf.1 Miscellaneous Information Aldrich: 2-nitro-m-xylene m/z 25.95 26.90 28.90 29.90 30.90 33.05 33.85 35.90 36.90 37.90 38.90 77.05 78.05 79.05 80.05 81.05 82.00 83.05 abund. 73.00 1011.00 103.00 219.00 24.00 1.00 1.00 3.00 83.00 246.00 1841.00 abund. 7881.00 2313.00 9999.00 733.00 81.00 16.00 5.00 m/z 39.90 41.00 42.00 46.95 48.00 48.95 49.90 50.90 51.95 53.05 54.00 m/z, 88.05 89.05 90.05 91.05 92.05 93.05 94.05 18.00 27.00 20.00 5.00 266.00 937.00 407.00 36.00 16.00 abund. abund. 167.00 363.00 34,00 5.00 5.00 39.00 636.00 1762.00 615.00 915.00 81.00 abund. 24.00 535.00 150.00 1277.00 271.00 145.00 62.00 302 99.15 100.95 102.00 103.05 104.05 105.05 107.05 108.05 109.05 m/z m/z 55.00 56.00 56.95 57.30 57.55 57.80 58.55 59.95 60.90 61.95 62.95 m/z, 99.00 100.00 101.05 102.05 103.05 104.05 105.05 0.00 2.00 0.00 2.00 0.00 81.00 9999.00 9343.00 717.00 abund. abund. 58.00 7.00 1.00 1.00 1.00 2.00 6.00 16.00 105.00 348.00 1042.00 abund. 13.00 1.00 48.00 438.00 3124.00 1242.00 2061.00 112.05 115.10 116.10 121.15 128.15 133.05 144.20 152.15 165.10 m/z 64.00 65.00 66.05 67.00 68.00 70.05 71.95 72.95 73.95 74.95 76.05 m/z 115.05 116.05 117.05 118.05 119.05 120.05 121.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 abund. abund. 296.00 1141.00 303.00 281.00 37.00 4.00 2.00 33.00 222.00 215.00 314.00 abund. 3.00 124.00 34.00 46.00 47.00 25.00 94.00 303 83.95 5.00 95.05 11.00 106.05 4235.00 122.05 22.00 85.00 28.00 96.05 4.00 107.05 642.00 123.05 2.00 86.00 61.00 97.00 8.00 110.05 1.00 130.10 3,00 87.05 69.00 98.00 32.00 113.95 1.00 132.05 89.00 m/z abund. m/z abund. m/z abund. m/z, abund. 134.05 9901.00 135.05 907.00 136.05 62.00 137.05 4.00 148.00 4.00 151.05 3660.00 152.05 349.00 153.05 30.00 154.10 3.00 #98: 4,6-DIMETHYL-2H-PY RAN-2-ONE Modified: scaled Entry Number 98 from C:\DATABASE\hjf.1 CAS 000675-09-2 Melting Point -300 Boiling Point -300 Retention Index 69.549 Mol Formula C7H802 Mol Weight 124.052 Miscellaneous Information Aldrich: 4,6-dimethyl-alpha-pyrone m/z abund. m/z, abund. m/z abund. m/z abund. 25.90 266.00 40.00 350.00 54.05 442.00 66.00 357.00 26.90 1797.00 40.90 757.00 54,90 103.00 67.05 2746.00 28.90 57.00 41.95 355.00 55.95 71.00 68.05 1624.00 29.95 3.00 43.00 4401.00 57.00 9.00 68.90 216.00 30.95 18.00 46.95 44.00 58.10 3.00 69.90 9.00 33.65 3,00 47.95 35.00 59.95 18.00 70.95 3.00 34.60 2.00 48.90 152.00 60.90 85.00 72.05 5.00 35.90 17.00 49.90 836.00 61.90 128.00 72.95 23.00 36.90 264.00 50.90 1194.00 62.95 162.00 73.95 60.00 37.90 683.00 52.05 704.00 64.05 36.00 74.95 18.00 38.90 1606.00 53.05 7554.00 65.05 342.00 76.00 10.00 m/z abund. m/z abund. m/z abund. m/z abund. 77.05 120.00 92.05 3.00 111.00 19.00 141.20 2.00 78.00 44.00 92.95 33.00 112.05 1.00 142.10 4.00 79.05 106.00 95.05 3003.00 115.05 1.00 150.00 1.00 80.00 11.00 96.05 9999.00 120.05 1.00 163.95 1.00 81.05 1763.00 97.05 625.00 122.15 1.00 82.05 263.00 98.05 39.00 124.05 7908.00 83.05 83.95 85.00 88.90 91.00 #99; 3,4-DIMETHYL-2,5-FURANDIONE 18.00 5.00 11.00 1.00 2.00 Modified: scaled 99.05 106.05 107.05 109.05 110.05 from C:A\DATABASE\hjf.1 Entry Number CAS 000766-39-2 Melting Point -300 Boiling Point -300 Retention Index 58.649 Mol Formula C6H603 Mol Weight 126.03 Miscellaneous Information Aldrich: 2,3-dimethylmaleic anhydride m/z 25.90 26.90 27.90 28.90 30.00 30.95 32.95 34.00 35.90 36.90 38.00 m/z 80.00 82.05 83.05 84.05 85.00 91.10 93.15 97.00 98.00 99.05 101.05 abund. 917.00 2668.00 1636.00 129.00 0.00 4.00 2.00 1.00 77.00 492.00 633.00 abund. 27.00 5612.00 302.00 22.00 4.00 2.00 1.00 12.00 11.00 3.00 1.00 m/z 38.90 40.00 42.00 44,90 46.90 47.90 48.90 49.90 50.90 52.05 53.05 m/z 102.15 110.05 124.10 126.05 127.05 128.05 129.05 181.00 2.00 5.00 1.00 2954.00 189.00 abund. 8937.00 368.00 106.00 30.00 1.00 60.00 386.00 1309.00 1355.00 894.00 3203.00 abund. 1.00 7.00 4.00 3688.00 320.00 35.00 2.00 0.00 #100: trans, trans-2,4-NONADIENAL Modified: scaled 304 125.05 126.05 127.10 132.05 134.95 m/z 54.05 55.05 56.05 57.00 59.90 60.95 61.95 63.00 63.95 64.95 65.95 m/z 702.00 59.00 6.00 2.00 1.00 abund. 9999.00 550.00 20.00 4.00 12.00 21.00 16.00 8.00 5.00 18.00 101.00 abund. m/z 67.00 68.05 68.90 70.00 70.95 71.90 72.10 76.00 76.90 78.05 78.95 m/z abund. 268.00 18.00 45.00 80.00 7.00 1.00 2.00 1.00 9.00 2.00 6.00 abund. 305 Entry Number 100 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 64.95 Mol Formula C9H140 Mol Weight 138.104 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 59.00 37.95 74.00 52.05 130.00 63.00 79.00 26.90 926.00 38.90 1278.00 53.05 832.00 64.00 20.00 27.90 20.00 40.00 266.00 54.05 716.00 65.05 487.00 28.90 426.00 41.00 2176.00 55.05 690.00 66.05 368.00 29.95 8.00 42.05 143.00 56.05 325.00 67.05 1360.00 30.90 40.00 43.05 546.00 57.05 61.00 68.05 512.00 32.90 1.00 46.85 1.00 58.05 2.00 69.00 121.00 33.15 0.00 47.85 1.00 59.00 4,00 70.05 118.00 33.60 1.00 48.95 6.00 60.00 11.00 71.05 12.00 35.90 1.00 49.90 104.00 60.90 9.00 72.00 2.00 36.90 19,00 50.90 269.00 61.90 27.00 72.95 3.00 m/z abund. m/z abund. m/z abund, m/z abund. 73.95 14.00 86.05 3.00 97.05 20.00 109.05 192.00 75.00 9.00 87.00 2.00 98.00 2.00 110.05 25.00 76.05 3.00 88.05 1.00 99.00 1.00 111.10 3.00 77.05 366.00 89.00 6.00 101.05 1,00 115.05 3.00 78.05 108.00 90.05 1.00 102.05 2.00 116.05 1.00 79.05 601.00 91.05 149.00 103.05 9.00 117.05 3.00 81.05 9999.00 92.05 29.00 104.05 3.00 118.05 2.00 82.05 924.00 93.05 38.00 105.05 37.00 119.00 4.00 83.05 738.00 94.05 116.00 106.05 5.00 120.05 11.00 84.05 58.00 95.05 665.00 107.05 41.00 121.05 7.00 85.00 6.00 96.05 132.00 108.10 9.00 122.10 3.00 m/z abund. m/z abund. m/z abund. m/z abund. 123.05 31.00 140.15 9.00 124.05 3.00 141.15 1.00 130.05 1.00 163.95 0.00 132.05 0.00 133.10 1.00 134.05 0.00 135.05 1.00 136.10 4.00 137.10 70.00 138.20 941.00 139.20 118.00 #101: 4-METHYLMORPHOLINE 306 Modified: scaled Entry Number 101 from CADATABASE\hjf.1 CAS 000109-02-4 Melting Point -300 Boiling Point -300 Retention Index 25.769 Mol Formula CSHIINO Mol Weight 101.084 m/z abund. m/z abund. m/z abund. m/z abund. 26.00 146.00 39.05 55.00 50.90 25.00 65.55 19.00 27.90 715.00 39.90 76.00 52.05 46.00 65.90 20.00 28.90 356.00 40.90 457.00 §2.90 35.00 67.15 21.00 29.90 181.00 41.90 3886.00 54.05 153.00 68.05 50.00 30.90 74.00 43.05 9999.00 55.05 110.00 68.90 10.00 33.90 22.00 43.90 1454.00 56.05 457.00 70.05 425.00 35.40 18.00 44,90 15.00 56.90 107.00 71.05 2401.00 36.15 16.00 45.90 63.00 58.05 134.00 72.05 242.00 36.65 19.00 46.85 6.00 59.05 24.00 73.05 44,00 37.30 15.00 48.30 28.00 59.95 10.00 78.05 20.00 37.85 29.00 49.60 26.00 65.05 19.00 80.90 24.00 m/z abund. m/z abund. m/z abund. m/z abund. 82.05 25.00 103.05 26.00 83.05 21.00 118.90 3.00 83.90 36.00 150.05 20.00 85.05 26,00 86.05 59.00 97.15 21.00 98.05 41.00 99.05 102.00 100.00 1489.00 101.05 4350.00 102.05 274.00 #102: 5-METHYL-5-HEXEN-2-ONE Modified: scaled Entry Number 102 from CADATABASE\hjf.1 CAS 003240-09-3 Melting Point -300 Boiling Point -300 Retention Index 37.039 Mol Formula C7H120 Mol Weight 112.088 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 26.90 27.90 28.90 29.95 30.90 32.90 33.75 34,05 34.80 35.15 m/z 71.05 72.05 73.05 74.00 74.95 75.95 77.05 78.00 79.05 80.05 81.05 #103: BENZENEMETHANOL 78.00 728.00 46.00 451,00 11.00 26.00 5.00 2.00 1.00 0.00 0.00 abund. 266.00 14.00 3.00 5.00 2.00 0.00 108.00 13.00 219.00 17.00 28.00 Modified: scaled 35.85 36.85 37.90 38.90 40.00 41.00 42.05 42.90 44.90 46.95 47.55 m/z 82.05 83.05 84.00 85.05 85.95 87.10 88.90 89.15 89.90 91.05 92.05 Entry Number 103 CAS 000100-51-6 Melting Point -300 Boiling Point -300 Retention Index 55.079 Mol Formula C7H80 Mol Weight 108.057 Miscellaneous Information Aldrich: benzyl alcohol m/z abund. m/z 25.90 80.00 38.90 26.95 444.00 39.90 28.90 285.00 40.95 29.95 24.00 42.00 30.90 224.00 47.95 32.90 1.00 48.90 34.15 1.00 49,90 34.40 0.00 50.90 35.85 9.00 52.05 from 2.00 48.65 37.00 49,90 103.00 50.90 1230.00 52.00 212.00 53.00 3866.00 54.05 424.00 55.05 9999.00 56.00 16.00 57.05 1.00 58.00 2.00 59.05 abund. n/z 10.00 93.00 46.00 94.05 6.00 95.05 10.00 97.05 1.00 98.05 1.00 99.05 0.00 107.05 0.00 108.05 0.00 109.05 30.00 110.10 4.00 111.05 CADATABASE\hjf.1 abund. m/z 993.00 55.95 93.00 56.95 75.00 58.95 20.00 59.95 9.00 60.95 87.00 61.95 905.00 63.00 2012.00 64.05 589.00 65.05 307 18.00 92.00 154.00 61.00 457.00 102.00 1217.00 84.00 68.00 89.00 24.00 abund. 26.00 62.00 65.00 2715.00 184.00 11.60 2.00 0.00 5.00 3.00 34.00 abund. 4.00 1.00 1.00 13.00 93.00 219.00 530.00 130.00 703.00 60.00 60.90 62.05 63.05 64.05 65.00 66.00 67.05 68.05 69.00 70.05 m/z 112.00 113.05 114.00 122.15 123.15 137.10 164.05 m/z 67.95 70.30 70.90 71.95 72.95 74.00 75.00 76.05 77.05 2.00 10.00 21.00 30.00 5.00 68.00 26.00 397.00 309.00 3590.00 1078.00 abund. 499.00 52.00 3.00 0.00 0.00 1.00 0.00 abund. 12.00 1.00 0.00 5.00 63.00 267.00 139.00 162.00 5296.00 308 36.90 126.00 53.00 678.00 66.05 70.00 37.90 258.00 54.95 59.00 67.05 10.00 n/z abund. m/z abund. n/z abund. 80.05 938.00 91.05 1433.00 107.05 5911.00 81.05 55.00 92.05 123.00 108.05 9057.00 82.00 5.00 93.00 6.00 109.05 687.00 82.65 0.00 93.95 2.00 110.05 40.00 83.95 9.00 94,90 1.00 111.05 3.00 85.00 31.00 96.05 0.00 128.10 2.00 86.00 48.00 100.95 2.00 149.95 0.00 87.00 31.00 101.90 = 0.00 155.10 5.00 88.05 3.00 103.05 4.00 219.95 0.00 89.05 673.00 105.05 443.00 90.05 777.00 106.05 192.00 #104; 5-NITRO-M-XYLENE Modified: scaled Entry Number 104 from CA\DATABASE\hjfl CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 72.549 Mol Formula C8H9INO2 Mol Weight 151.062 Miscellaneous Information Aldrich (1,3-dimethy1-5-nitro-benzene) m/z abund. m/z abund. m/z abund. 25.95 45.00 41.00 241.00 55.05 60.00 26.90 881.00 41.95 15.00 56.00 5.00 28.95 69.00 45.90 23.00 57.05 1.00 29,90 256.00 46.95 0.00 58.50 3.00 33.05 0.00 47.90 4.00 59.85 6.00 33.90 0.00 48.95 31.00 60.90 85.00 35.95 3.00 49.90 462.00 61.95 321.00 36.90 64.00 50.95 1222.00 63.05 1021.00 37.90 229.00 52.05 377.00 64.00 260.00 38.90 1626.00 53.05 751.00 65.00 782.00 39.95 142.00 54.05 49.00 66.05 110.00 m/z abund. m/z abund. m/z, abund. 79.05 6521.00 90.05 96.00 101.00 37.00 80.05 439.00 91.05 835.00 102.05 318.00 81.00 20.00 92.05 89.00 103.05 3741.00 82.00 3.00 93.05 508.00 104.05 942.00 83.00 2.00 94.05 62.00 105.05 9383.00 83.95 3.00 95.05 9.00 106.05 830.00 78.05 79.05 m/z m/z 67.05 68.05 70.00 71.05 72.00 73.00 74.00 75.00 76.05 77.05 78.05 m/z 116.05 117.05 118.05 119.05 120.10 121.05 1121.00 9999.00 abund. abund. 56.00 9.00 0.00 2.00 3.00 26.00 184.00 165.00 206.00 6017.00 1364.00 abund. 7.00 8.00 19,00 13.00 7.00 1300.00 309 85.00 24.00 96.00 3.00 107.05 35.00 86.00 66.00 96.95 7.00 108.05 6.00 87.05 68.00 98.00 35.00 109.05 8.00 88.00 18.00 99.05 10.00 110.00 1.00 89.05 321.00 100.00 1.00 110.90 0.00 m/z abund. m/z abund. m/z abund. 134.05 99.00 154,10 5.00 135.05 135.00 164.05 0.00 136.05 25.00 181.05 1.00 137.10 4.00 182.15 1.00 144.05 0.00 195.20 0.00 145.20 1.00 210.10 1.00 147.10 2.00 211.05 1.00 149.05 22.00 212.20 5.00 151.05 9999.00 220.05 1.00 152.05 991.00 153.05 82.00 #105: 2,6-DINITRO-4-METHYLPHENOL Modified: scaled Entry Number 105 from CADATABASE\hijf1 CAS 000609-93-8 Melting Point -300 Boiling Point -300 Retention Index 88.78 Mol Formula CTH6N205 Mol Weight 198.027 Miscellaneous Information Aldrich: 2,6-dinitro-p-cresol m/z abund. m/z abund. m/z abund. 25.90 115.00 40.00 505.00 52.05 2620.00 26.90 685.00 41.00 486.00 52.90 2917.00 28.90 142.00 42.00 122.00 54.05 424.00 29.90 1921.00 43.05 1017.00 55.00 291.00 30.90 8.00 44,90 69.00 56.05 65.00 33.55 1.00 45.90 46.00 57.05 31.00 34,90 2.00 46.90 6.00 58.00 5.00 35.85 14.00 47.95 13.00 59.00 1.00 36.90 230.00 48.95 102.00 59.95 15.00 37.90 424.00 49.90 1616.00 60.90 182.00 38.90 2440.00 50.95 5280.00 61.95 461.00 m/z abund. m/z abund. m/z abund. 74.00 392.00 85.05 33.00 96.05 77.00 75.05 396.00 85.95 48.00 97.05 273.00 76.05 847.00 87.00 49.00 98.05 25.00 122.05 123.05 129.15 132.00 133.15 63.05 64.05 65.05 66.05 67.00 68.05 69.00 70.05 71.05 72.00 72.95 m/z, 107.05 108.05 109.05 112.00 8.00 1.00 2.00 1.00 abund. abund. 784.00 629.00 3158.00 1850.00 373.00 165.00 256.00 103.00 23.00 9.00 64.00 abund. 868.00 79.00 56.00 310 77.05 4349.00 88.00 30.00 99.05 7.00 78.05 1034.00 89.05 33.00 100.05 1.00 79.05 421.00 90.05 90.00 101.00 10.00 80.05 139.00 = 91.05 366.00 102.00 13.00 81.05 149.00 = 92.05 218.00 103.05 30.00 82.05 746.00 93.05 841.00 104.05 207.00 83.05 78.00 94.05 457.00 105.05 1576.00 84.05 62.00 95.05 164.00 106.05 919.00 m/z abund. m/z abund. m/z abund. 118,05 12.00 129.05 4.00 142.05 36.00 119.00 14.00 130.05 4.00 143.05 5.00 120.05 104.00 132.00 10.00 145.05 5.00 121.05 1157.00 133.05 9.00 146.05 5.00 122.05 466.00 134.05 45.00 147.05 4,00 123.05 690.00 135.05 881.00 148.10 6.00 124.05 82.00 136.05 83.00 149.05 7.00 125.05 13.00 137.05 60.00 150.05 47.00 126.05 4,00 138.05 61.00 151.05 767.00 127.10 2.00 140.05 4454.00 152.05 109.00 128.05 4,00 141.05 316.00 153.05 25.00 m/z abund. m/z abund. m/z abund. 167.15 11.00 183.05 21.00 200.05 147.00 168.05 1414.00 184.05 9.00 201.05 10.00 169.05 119.00 191.10 3.00 207.05 2.00 170.05 19.00 192.05 7.00 208.05 1.00 176.00 1.00 193.00 7.00 209.00 3.00 177.05 5.00 194.05 4.00 211.20 2.00 178.05 9.00 195,20 2.00 220.10 4.00 179.05 5.00 196.05 45.00 180.05 12.00 197.05 27.00 181.00 23.00 198.05 9999.00 182.05 215.00 199.05 892.00 #106: 2,5-DIH YDRO-2,5-DIMETHOXYFURAN Modified: scaled Entry Number 106 from CADATABASE\hjf.1 CAS 000332-77-4 Melting Point -300 Boiling Point -300 Retention Index 38.82 Mol Formula C6H1003 Mol Weight 130.062 m/z abund. m/z abund. m/z abund. 25.90 152.00 35.80 4.00 47.80 3.00 27.00 821.00 36.05 13.00 48.55 4.00 110.05 111.05 112.05 113.10 114.00 115.05 116.05 117.05 m/z 154.05 155.10 158.05 159.05 161.00 161.20 162.05 163.10 164.00 165.05 166.05 m/z 58.90 59.90 300.00 27.00 29.00 5.00 0.00 2.00 4,00 4.00 abund. 5.00 5.00 2.00 1.00 3.00 2.00 6.00 5.00 2.00 74.00 16.00 abund. abund. 507.00 32.00 311 27.90 130.00 36.95 54.00 48.95 2.00 60.95 19.00 28.90 1045.00 37.95 158.00 50.00 7.00 63.05 4.00 29.90 90.00 38.90 897.00 51.05 10.00 63.40 4.00 30.90 210.00 39.90 320.00 = 52.10 16.00 63.80 4.00 31.90 31.00 40.95 2492.00 52.95 144.00 66.00 17.00 32.90 45.00 42.05 557.00 53.95 53.00 67.00 50.00 33.75 7.00 44.90 397.00 54.90 721.00 68.05 240.00 33.95 4.00 45.90 12.00 56.00 262.00 68.90 475.00 34.80 6.00 47.00 21.00 56.95 26.00 70.05 227.00 m/z abund. m/z abund. m/z abund. m/z abund. 71.05 3107.00 85.00 31.00 102.05 47.00 72.05 136.00 86.05 19.00 113.05 4.00 73.00 20.00 87.05 26.00 113.95 4.00 73.90 10.00 88.05 17.00 115.05 30.00 75.05 50.00 91.05 4.00 129.05 518.00 75.80 4.00 95.05 3.00 130.05 58.00 81.00 7.00 97.10 8.00 163.95 4.00 81.30 3.00 98.05 200.00 82.05 13.00 99.05 9999.00 82.95 265.00 100.05 609.00 84.00 71.00 101.05 578.00 #107: 5-METHYL-2-NITROPHENOL Modified: scaled Entry Number 107 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 68.299 Mol Formula C7H7NO3 Mol Weight 153.042 m/z abund. m/z abund. m/z abund. m/z abund. 25.15 8.00 38.90 1805.00 52.90 1793.00 65.05 1694.00 26.00 91.00 39.90 194,00 53.95 157.00 66.05 501.00 27.05 813.00 41.05 466.00 54.95 933.00 67.00 1210.00 28.90 130.00 41.95 74.00 56.00 71.00 68.05 112.00 29.90 361.00 44.90 9.00 57.05 136.00 68.90 34.00 31.00 63.00 47.00 10.00 58.00 12.00 70.00 35.00 34.00 3.00 47.80 9.00 59.95 28.00 71.05 94.00 34.85 13.00 48.90 $3.00 60.90 109.00 71.95 19.00 35.95 7.00 49.90 850.00 61.90 307.00 72.95 33.00 36.95 148.00 50.95 1933.00 63.00 842.00 73.95 184.00 37.90 454.00 52.00 1560.00 64.05 269.00 75.00 107.00 m/z abund. m/z abund. m/z abund. m/z abund. 76.05 277.00 86.95 40.00 98.10 20.00 119.00 19.00 312 77,05 5107.00 88.00 19.00 99.05 28.00 78.05 1985.00 89.05 65.00 100.95 12.00 79.05 795.00 90.00 56.00 103.05 6.00 80.00 96.00 91.00 102.00 104.10 25.00 81.00 91.00 92.05 247.00 105.05 614.00 82.05 36.00 93.05 45.00 106.05 219.00 83.05 24.00 94.05 119.00 107.05 507.00 84.00 12.00 95.05 1440.00 108.05 200.00 85.05 55.00 96.05 100.00 109.10 39.00 85.95 30.00 97.05 37.00 112.00 = 21.00 m/z abund. m/z abund. m/z abund. 137.05 149.00 138.05 24,00 141.10 12.00 150.00 1.00 153.05 9999.00 154.05 819.00 155.05 100.00 181.05 7.00 #108: 2-FURALDEHYDE Modified: scaled Entry Number 108 from CADATABASE\hjf.1 CAS 000098-01-1 Melting Point -300 Boiling Point -300 Retention Index 36.49 Mol Formula C5H402 Mol Weight 96.021 m/z abund. m/z abund. m/z abund. 25.90 136.00 41.90 374.00 55.95 3.00 26.90 52.00 43.05 15.00 58.00 0.00 28.90 1133.00 46.65 0.00 59.90 7.00 29.90 15.00 47.85 37.00 60.90 13.00 33.90 77.00 48.90 116.00 61.95 6.00 35.90 113.00 49,90 207.00 62.95 2.00 36.90 762.00 50.90 287.00 63.90 5.00 37.90 1450.00 51.90 48.00 64.90 19.00 38.90 4407.00 52.90 141.00 65.90 93.00 39,90 453.00 53.90 10.00 66.95 1136.00 40.90 151.00 55.00 2.00 68.00 138.00 m/z abund. m/z abund. m/z abund. 82.05 0.00 134.05 1.00 83.00 0.00 92.00 1.00 120.05 121.05 122.05 123.05 124.05 125.10 126.10 131.00 133.05 136.05 m/z m/z, 68.90 69.90 71.90 72.10 T4A5 76.00 77.00 78.05 79.00 80.05 81.00 335.00 55.00 70.00 2339.00 190.00 28.00 12.00 2.00 12.00 333.00 abund. abund. 37.00 9.00 0.00 0.00 0.00 1.00 5.00 0.00 6.00 7.00 2.00 abund. 313 93.00 6.00 95.05 9140.00 96.05 9999.00 97.00 642.00 98.00 58.00 99.00 4.00 112.10 0.00 113.05 0.00 #109: 5-GHYDROXYMETHYL)FURFURAL Modified: scaled Entry Number 109 from CADATABASE\hjf1 CAS 000067-47-0 Melting Point -300 Boiling Point -300 Retention Index 76.859 Mol Formula C6H603 Mol Weight 126.031 m/z abund. m/z abund. m/z abund. 25.95 242.00 34.60 3.00 45.80 4.00 26.95 549.00 35.00 20.00 46.05 5.00 27.90 372.00 35.95 60.00 46.30 4.00 28.90 1263.00 36.90 454.00 46.65 3.00 29.95 77.00 37.90 933.00 47.95 25.00 30.95 609.00 38.90 3304.00 48.90 144.00 31.90 11.00 39.90 319.00 49.90 619.00 32.80 10.00 41.00 6112.00 50.90 1079.00 32.90 5.00 41.95 559.00 51.95 598.00 33.05 5.00 42.95 281.00 52.95 1399.00 33.95 45.00 44.90 16.00 54.00 132.00 m/z abund. m/z abund. m/z abund. 61.95 49.00 70.95 45.00 91.80 3.00 62.85 20.00 73.05 3.00 93.00 41.00 63.05 7.00 73.80 3.00 94.05 43.00 63.85 17.00 77.00 31.00 95.05 458.00 64.05 8.00 78.00 15.00 96.05 31.00 64.95 60.00 79.00 194.00 97.00 9999.00 66.00 190.00 80.05 228.00 98.05 584.00 66.95 279.00 81.05 496.00 99.05 68.00 68.00 282.00 82.00 49.00 100.00 —-6.00 68.95 3069.00 85.95 7.00 108.05 30.00 69.95 180.00 91.05 3.00 109.05 816.00 m/z abund. m/z abund. m/z abund. 168.95 1.00 218.95 6.00 54.95 55.65 55.95 57.05 57.15 57.30 57.80 57.90 58.05 60.00 60.90 m/z 110.05 111.05 112.15 118.95 123.05 124.05 125.05 126.05 127.05 128.05 131.00 m/z abund. 184.00 3.00 24.00 5.00 5.00 3.00 4.00 17.00 13.00 19.00 39.00 abund. 292.00 34.00 3.00 2.00 629.00 730.00 809.00 4997.00 364.00 52.00 4.00 abund. 314 #110: 2,5-DIMETHYLBENZALDEHYDE Modified: scaled Entry Number 110 from CA\DATABASE\hjfl CAS 005779-94-2 Melting Point -300 Boiling Point -300 Retention Index 61.549 Mol Formula C9H100 Mol Weight 134.073 m/z abund. m/z abund. m/z abund. m/z abund. 25.95 43.00 39.90 92.00 54.00 33.00 65.05 621.00 26.90 573.00 40.95 129.00 55.05 43.00 66.05 247.00 28.90 125.00 42.00 9.00 56.05 7.00 67.00 152.00 29.95 2.00 43.05 50.00 57.05 19.00 70.05 4.00 34.80 0.00 44.95 15.00 59.00 39.00 71.05 1.00 35.05 1.00 48.00 1.00 59.65 3.00 71.90 2.00 35.30 0.00 48.90 29.00 59.90 2.00 73.00 26.00 36.05 2.00 49.90 459.00 60.90 67.00 73.95 175.00 36.90 47.00 50.95 1273.00 61.95 211.00 75.00 146.00 37.95 131.00 52.00 330.00 63.00 590.00 76.05 158.00 38.90 1010.00 53.05 448.00 64.05 124.00 77.05 2537.00 m/z abund. m/z abund, m/z abund. m/z abund. 78.05 797.00 90.05 85.00 103.05 1609.00 115.05 50.00 79.05 2323.00 91.05 2278.00 104.05 440.00 116.05 10.00 80.05 151.00 92.05 170.00 105.05 8444.00 117.05 7.00 81.00 6.00 93.05 7.00 106.05 948.00 118.05 18.00 82.05 1.00 94.05 3.00 107.05 60.00 119.05 209.00 83.05 4.00 96.10 2.00 108.05 4.00 120.05 19.00 85.00 23.00 97.05 10.00 109.00 2.00 121.05 2.00 86.00 44.00 98.05 33.00 110.10 3.00 125.10 1.00 87.05 48.00 99.05 9.00 111.10 3.00 129.05 3.00 88.00 13.00 101.05 32.00 113.05 4.00 130.10 2.00 89.05 256.00 102.05 221.00 114.00 1.00 131.05 16.00 m/z abund. m/z abund. m/z abund. m/z abund., 133.05 9455.00 211.20 5.00 134.05 9999.00 239.20 2.00 135.05 974.00 136.10 60.00 137.05 4.00 142.00 1.00 164.05 0.00 167.20 0.00 168.10 2.00 180.95 0.00 315 183.20 2.00 #111: 4-ETHYLBENZALDEHYDE Modified: scaled Entry Number 111 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 62.439 Mol Formula C9H100 Mol Weight 134.073 m/z abund. m/z abund. m/z abund. 25.95 50.00 41.95 5.00 56.00 2.00 26.90 591.00 43.05 27.00 57.00 1.00 28.90 204.00 44.90 17.00 57.80 2.00 29.95 2.00 47.90 2.00 58.95 10.00 33.00 0.00 48.90 38.00 59.90 5.00 35.90 2,00 49.90 629.00 60.90 73.00 36.90 57.00 50.95 1495.00 61.95 232.00 37.90 155.00 51.95 267.00 63.00 690.00 38.90 948.00 53.05 247.00 64.05 170.00 39.95 79.00 53.95 16.00 65.05 887.00 40.95 136.00 55.00 24.00 66.05 135.00 m/z abund. m/z abund. m/z abund. 80.05 149.00 93.05 11.00 106.05 564.00 81.05 4.00 94.00 2.00 107.05 56.00 83.15 0.00 95.05 1.00 108.05 3.00 85.05 22.00 97.05 6.00 108.95 2.00 86.00 46.00 98.00 34,00 110.05 2.00 87.05 50.00 99.05 10.00 111.00 0.00 88.00 18.00 101.05 46.00 113.05 2.00 89.05 681.00 102.05 224.00 115.05 30.00 90.05 417,00 103.05 1570.00 116.05 10.00 91.05 4299.00 104.05 321.00 117.00 17.00 92.05 325.00 105.05 $318.00 118.05 74.00 m/z abund. m/z abund. m/z abund. 142.20 0.00 154.20 1.00 155.10 10.00 156.10 2.00 167.05 0.00 181.10 1.00 183.20 5.00 211.20 2.00 239.20 0.00 66.95 68.15 70.10 72.00 73.00 74.00 75.00 76.05 77.05 78.05 79.05 m/z 119.05 120.05 121.05 128.10 129.05 131.05 133.05 134.05 135.05 136.10 137.05 m/z abund. 1.00 1.00 1.00 1.00 44,00 273.00 221.00 268.00 2529.00 647.00 2414.00 abund. 1426.00 108.00 6.00 1.00 5.00 77.00 9934.00 9999.00 1000.00 62.00 2.00 abund. 316 #112: 4-HYDROX Y-3-METHYLBENZALDEHYDE Modified: scaled Entry Number 112 from C:;\DATABASE\hjf.l CAS 015174-69-3 Melting Point -300 Boiling Point -300 Retention Index 85.799 Mol Formula C8H802 Mol Weight 136.051 m/z abund. in/z abund. m/z abund. m/z abund. 25.90 57.00 39.90 61.00 53.95 184.00 66.05 61.00 26.90 386.00 41.05 46.00 54.95 148.00 67.05 164.00 28.90 163.00 42.00 21.00 56.05 10.00 67.90 17.00 29.95 5.00 43.00 97.00 57.05 5.00 70.05 9.00 30.95 7.00 45.90 0.00 58.45 17.00 71.05 2.00 33.05 1.00 47.90 5.00 59.90 8.00 72.05 2.00 35.00 1.00 48.95 47.00 60.90 61.00 73.00 32.00 35.90 5.00 49.90 409.00 62.05 142.00 74.05 137.00 36.90 82.00 50.95 821.00 63.05 353.00 75.05 72.00 37.90 178.00 52.05 419.00 64.05 78.00 76.05 67.00 38.90 785.00 53.05 641.00 65.05 90.00 77.05 2575.00 m/z abund. m/z abund. m/z abund. m/z abund. 78.05 488.00 89.05 166.00 101.00 2.00 115.00 0.00 79.05 1480.00 90.05 113.00 102.00 1.00 116.05 1.00 80.05 122.00 91.05 55.00 103.05 2.00 117.05 38.00 81.05 30.00 92.05 15.00 105.05 111.00 118.05 8.00 82.05 24.00 93.05 12.00 106.05 188.00 119.05 4.00 83.05 28.00 94.05 3.00 107.05 3149.00 120.05 2.00 84.05 5.00 95.05 3.00 108.05 309.00 121.05 3.00 85.05 16.00 96.05 3.00 109.05 20.00 122.05 0.00 86.05 26.00 97.05 12.00 110.05 2.00 123.05 1.00 87.05 24.00 98.05 3.00 111.15 5.00 124.10 1.00 88.05 8.00 99.10 1.00 112.10 1.00 125.10 3.00 m/z abund. m/z abund. m/z abund. m/z abund. 126.10 1.00 144.20 1.00 166.05 4.00 191.20 1.00 127.15 1.00 145.15 2.00 167.05 22.00 192.25 2.00 128.05 0.00 147.05 1.00 168.05 2.00 195.20 1.00 132.30 1.00 149.05 10.00 169.05 0.00 196.20 2.00 133.05 23.00 150.10 1.00 170.20 2.00 197.20 3,00 135.05 9999.00 151.05 1.00 175.20 1.00 198.20 1.00 136.05 8115.00 152.05 2.00 181.05 1.00 207.05 1.00 137.05 860.00 153.10 1.00 182.20 2.00 209.20 1.00 138.05 72.00 154.10 1.00 183.20 1.00 210.20 2.00 139.15 6.00 155.15 1.00 185.20 =. 2.00 215.20 2.00 317 140.15 0.00 161.15 3.00 187.20 1.00 m/z abund. m/z abund. m/z abund. 224.30 2.00 225.20 1.00 #113: 2-HYDROXY-5-NITROBENZALDEHYDE Modified: scaled Entry Number 113 from CADATABASE\hjf.1 CAS 000097-51-8 Melting Point -300 Boiling Point -300 Retention Index 83.659 Mol! Formula CTHSNO4 Mol Weight 167.021 m/z abund. m/z abund. m/z abund. 25.90 121.00 39.90 130.00 52.90 1958.00 27.00 240.00 41.00 60.00 54.00 173.00 27.90 86.00 42.00 76.00 55.05 487.00 28.90 406.00 43.05 71.00 56.05 14.00 29.90 311.00 44.90 7.00 58.00 3.00 30.95 32.00 45.95 72.00 58.95 5.00 33.85 3.00 47.90 7.00 59.90 54.00 35.90 26.00 48.90 80.00 60.90 309.00 36.90 252.00 49.95 437.00 61.95 684.00 37.90 576.00 50.90 489.00 63.05 1487.00 38.90 3115.00 52.00 323.00 64.05 761.00 m/z abund. m/z abund. m/z abund. 77.05 56.00 89.00 26.00 100.95 12.00 78.05 37.00 90.05 59.00 102.05 3.00 79.05 136.00 91.00 228.00 103.05 606.00 80.05 194.00 92.05 872.00 104.05 61.00 81.05 632.00 93.00 1466.00 105.05 16.00 82.05 61.00 94.05 114.00 106.05 16.00 83.05 24.00 95.05 22.00 107.05 99.00 84.00 0.00 96.05 32.00 108.05 254.00 85.90 4,00 97.05 17.00 109.05 571.00 87.00 14.00 98.10 4.00 110.05 43.00 87.95 9.00 100.00 2.00 111.10 7.00 m/z abund. m/z abund. m/z abund. 126.10 4.00 140.15 4.00 163.10 16.00 128.15 3.00 141.20 1.00 164.00 7.00 131.05 2.00 145.10 0.00 166.05 2259.00 132.00 9.00 147.20 7.00 167.05 9999.00 133.05 10.00 148.20 3.00 168.05 876.00 134.15 10.00 149.05 281.00 169.05 113.00 220.15 m/z 65.05 66.05 67.05 68.05 68.90 70.05 72.05 72.95 74.05 75.05 76.05 112.10 115.00 117.10 118.10 119.00 120.05 121.05 122.05 123.05 124.15 125.10 m/z 219.95 3.00 abund. abund. 3949.00 427.00 140.00 61.00 74.00 22.00 2.00 88.00 420.00 1213.00 151.00 abund. 7.00 12.00 7.00 11.00 47.00 1850.00 691.00 72.00 16.00 11.00 5.00 abund. 3,00 318 135.05 73.00 150.05 34.00 170.05 14.00 136.05 149.00 151.05 381.00 178.20 7.00 137.05 2254.00 152.05 47.00 181.05 8.00 138.05 203.00 153.05 18.00 182.20 8.00 139.05 74.00 155.15 9.00 207.05 4.00 #114: ALPHA-METHYLBENZENEACETALDEHYDE Modified: scaled Entry Number 114 from CADATABASE\hjf.l CAS 000093-53-8 Melting Point -300 Boiling Point -300 Retention Index 56.5 Mol Formula C9H100 Mol Weight 134.073 Miscellaneous Information Aldrich: 2-phenylpropionaldehyde m/z abund. m/z, abund. m/z abund. m/z abund. 25.95 25.00 38.90 385.00 51.90 156.00 64.00 51.00 26.90 311.00 39.90 30.00 52.95 110.00 65.00 224.00 27.90 14.00 41.00 36.00 54.00 7.00 66.05 28.00 28.90 99.00 41.90 2.00 55.00 14.00 66.90 2.00 30.00 1.00 42.95 15.00 56.00 3.00 67.65 0.00 30.95 1.00 44,95 2.00 57.10 7.00 67.95 1.00 34.35 1.00 46.65 0.00 58.95 1.00 71.10 1.06 34.80 0.00 47.95 1.00 59.90 2.00 72.05 1.00 35.90 1.00 48.90 18.00 60.95 26.00 73.05 17.00 36.90 23.00 49.90 259.00 61.95 85.00 74.00 106.00 37.90 60.00 50.90 770.00 63.00 249.00 75.05 83.00 m/z abund. m/z abund. m/z, abund. m/z abund. 76.00 104.00 89.05 144.00 101.00 19.00 113.05 1.00 77.05 1809.00 90.05 58.00 102.05 134.00 114.00 1.00 78.05 496.00 91.05 768.00 103.05 1364.00 115.05 28.00 79.05 2198.00 92.05 61.00 104.05 331.00 116.05 6.00 80.05 141.00 93.05 3.00 105.05 9999.00 117.05 11.00 81.05 4,00 94.05 2.00 106.05 1169.00 118.05 10.00 82.95 0.00 95.00 0.00 107.00 58.00 119.00 4,00 84.95 7.00 96.00 0.00 108.05 2.00 120.05 1.00 85.95 14.00 97.05 3.00 108.95 1.00 128.05 0.00 87.05 17.00 98.05 12.00 110.00 1.00 129.10 1.00 88.00 4.00 99.05 4.00 111.05 0.00 131.00 1.00 m/z abund. m/z abund. m/z abund. m/z abund. 132.05 26.00 134.05 1228.00 135.05 126.00 319 136.05 9.00 137.20 1.00 142.05 0.00 148.15 0.00 164.05 1.00 178.10 1.00 #115: 1,4-BENZENEDICARBOXALDEHYDE Modified: scaled Entry Number 115 from CADATABASE\hjf1 CAS 000623-27-8 Melting Point -300 Boiling Point -300 Retention Index 70.579 Mol Formula C8H602 Mol Weight 134.037 Miscellaneous Information Aldrich: terephthaldicarboxaldehyde m/z abund. m/z abund. m/z abund. 25.95 49.00 42.00 1.00 58.30 0.00 26.95 238.00 42.95 31.00 59.90 21.00 27.90 11.00 47.95 15.00 60.90 99.00 28.90 403.00 48.90 134.00 61.95 133.00 29.95 5.00 49.90 1528.00 62.95 152.00 35.95 18.00 50.90 2967.00 64.00 16.00 36.90 173.00 52.00 378.00 65.00 3.00 37.90 220.00 52.90 126.00 65.95 22.00 38.90 225.00 53.90 5.00 66.95 16.00 39.90 8.00 55.00 10.00 71.95 10.00 40.95 1.00 57.90 0.00 72.95 153.00 m/z abund. n/z abund. m/z abund. 88.00 7.00 100.95 6.00 120.00 2.00 89.05 42.00 102.00 3.00 127.15 0.00 90.05 7.00 103.05 81.00 128.05 0.00 91.00 1.00 104.05 218.00 128.90 0.00 91.80 0.00 105.05 5331.00 129.15 1.00 92.15 0.00 106.05 439,00 130.15 1.00 95.00 1.00 107.05 28.00 133.05 8494.00 96.80 0.00 108.05 2.00 134.05 9999.00 97.05 1.00 115.10 2.00 135.05 910.00 98.00 3.00 117.05 2.00 136.05 73.00 99.05 0.00 119.00 0.00 137.05 6.00 #116; 2-HYDROXY-5-METHOXYBENZALDEHYDE m/z 74.00 75.05 76.05 77.05 78.05 79.05 80.05 83.90 84.95 86.00 87.05 m/z 143.00 150.05 153.10 154.15 155.10 156.10 165.10 183.10 abund. 686.00 477.00 657.00 4537.00 422.00 23.00 1.00 10.00 38.00 47.00 26.00 abund. 1.00 0.00 3.00 1.00 11.00 2.00 4.00 2.00 320 Modified: scaled Entry Number 116 from CADATABASE\hjfl CAS 000672- 13-9 Melting Point -300 Boiling Point -300 Retention Index 72.319 Mol Formula C8H803 Mol Weight 152.046 m/z abund. m/z abund. m/z abund. 25.90 196.00 37.90 181.00 49,90 234.00 26.90 432.00 38.90 533.00 50.90 417.00 27.90 25.00 40.00 42.00 52.00 627.00 28.90 337.00 40.90 188.00 53.00 1901.00 29.95 12.00 41.90 36.00 53.90 303.00 30.95 22.00 43.00 37.00 54.90 807.00 32.95 2.00 44.90 9.00 56.00 31.00 33.95 0.00 45.95 15.00 57.05 8.00 35.05 1.00 46.95 23.00 58.00 2.00 35.90 9.00 47.90 4.00 59.00 8.00 36.90 89.00 48.90 34,00 59.90 15.00 m/z abund. m/z abund. m/z abund. 72.00 3,00 83.05 19.00 95.00 491.00 73.00 20.00 85.05 4.00 96.00 50.00 74.00 88.00 85.90 0.00 97.05 8.00 75.00 91.00 87.05 1.00 98.05 2.00 76.05 67.00 87.90 0.00 99.00 2.00 77.05 71.00 89.05 2.00 101.00 2.00 78.05 19.00 90.00 11.00 103.05 3.00 79.05 222.00 91.00 76.00 104.05 5.00 80.00 207.00 92.05 85.00 105.05 4.00 81.05 1342.00 93.00 147.00 106.05 522.00 82.05 121.00 94.05 38.00 107.05 273.00 m/z abund. m/z abund. m/z abund. 124.05 67.00 145.15 2.00 125.05 9,00 147.05 0.00 126.10 1.00 148.05 0.00 132.05 1.00 149.05 11.00 133.05 2.00 150.00 165.00 134.05 124.00 151.05 1545.00 135.05 100.00 152.05 9999.00 137.05 5906.00 = 153.05 885.00 138.05 446.00 154.05 93.00 139.05 50.00 155.05 6.00 140.05 3.00 169.00 0.00 60.90 61.90 63.00 64.05 65.00 66.00 67.05 68.05 68.90 69.95 71.05 m/z. 108.05 109.05 110.05 111.05 112.00 113.10 119.00 120.05 121.05 122.05 123.05 m/z abund. 105.00 224.00 511.00 150.00 374.00 110.00 82.00 19.00 175.00 10.00 7.00 abund. 380.00 1603.00 108.00 11.00 1.00 2.00 26.00 13.00 56.00 59.00 452.00 abund. 321 #117: 2,3-DIH YDROX YBENZALDEHYDE Modified: scaled Entry Number 117 from C:ADATABASE\hjf.l CAS 024677-78-9 Melting Point -300 Boiling Point -300 Retention Index 64.06 Mol Formula C7H603 Mol Weight 138.032 m/z abund. m/z, abund. m/z abund. 25.90 139.00 38.90 534.00 52.90 1143.00 26.90 626.00 40.05 80.00 54.00 285.00 28.90 377.00 41.90 76.00 54.95 940.00 29.95 16.00 43.00 48.00 55.90 36.00 30.95 44,00 44.90 17.00 57.05 14.00 31.90 13.00 45.95 146.00 58.00 10.00 34.00 3.00 48.00 16.00 59.95 28.00 35.10 3.00 48.90 124.00 60.90 122.00 35.90 24.00 49,90 446.00 61.95 271.00 36.90 165.00 50.95 556.00 63.05 1155.00 37.90 299.00 52.05 469.00 64.05 1220.00 m/z abund. m/z abund. m/z abund. 78.05 17.00 90.00 17.00 101.90 1.00 79.05 178.00 91.05 220.00 103.05 2.00 80.05 191.00 92.05 2255.00 104.05 4,00 81.05 1980.00 93.05 165.00 105.05 2.00 82.05 255.00 93.95 11.00 107.05 448.00 83.05 18.00 94.95 7.00 108.05 227.00 83.95 1.00 95.90 1.00 109.05 1373.00 85.00 3.00 97.05 2.00 110.05 375.00 85.90 1.00 98.15 1.00 111.05 29.00 87.05 2.00 98.90 1.00 112.10 6.00 89.00 1.00 99.15 1.00 113.05 1.00 m/z abund. m/z abund. m/z abund. 137.05 7059.00 179.05 1.00 138.05 9999.00 193.00 6.00 139.05 812.00 194.00 6.00 140.05 88.00 141.05 9.00 148.05 5.00 150.05 1.00 151.10 7.00 152.10 5.00 162.95 1.00 169.00 1,00 m/z 64.90 65.90 67.00 68.90 71.00 72.00 72.95 74.00 75.00 76.00 76.95 115.05 118.05 119.05 120.05 121.05 122.00 122.90 123.10 133.05 134.05 136.05 m/z abund. 187.00 98.00 26.00 231.00 15.00 5.00 12.00 40.00 20.00 7.00 75.00 abund. 2.00 1.00 119.00 1350.00 109.00 11.00 1.00 3.00 7.00 6.00 308.00 abund. 322 #118: 3-H YDROXYBENZALDEHYDE Modified: scaled Entry Number 118 from CADATABASE\hjf.1 CAS 000100-83-4 Melting Point -300 Boiling Point -300 Retention Index 82.819 Mol Formula C7H602 Mol Weight 122.037 m/z abund. m/z abund. m/z 25.90 62.00 39.90 338.00 52.90 26.90 131.00 40.90 25.00 53.90 28.90 236.00 41.90 50.00 54.90 29,90 5.00 43.00 42.00 56.00 31.00 45.00 44.95 4.00 60.05 34.00 0.00 45.95 71.00 60.90 34.55 1.00 47.90 10.00 61.95 35.90 23.00 48.90 70.00 62.95 36.90 232.00 49.90 359.00 64.05 37.90 502.00 50.95 295.00 65.05 38.90 2082.00 52.05 54.00 66.05 m/z abund. m/z abund. m/z 84.00 2.00 95.05 43.00 117.05 85.05 7.00 96.05 2.00 119.05 85.95 6.00 99.10 1.00 121.05 87.00 3.00 100.95 2.00 122.05 88.05 1.00 103.00 2.00 123.05 88.95 2.00 104.05 3.00 124.05 89.95 9.00 105.05 8.00 125.05 91.05 25.00 106.05 2.00 126.10 92.05 159.00 107.05 3.00 128.05 93.05 4792.00 108.05 0.00 129.10 94.05 627.00 115.05 1.00 141.10 m/z abund. m/z abund. m/z 159.05 1.00 163.05 0.00 164.05 2.00 168.20 1.00 169.05 7.00 170.10 5.00 171.05 1.00 187.05 3.00 195.05 1.00 197.05 3.00 220.20 1.00 abund. 397.00 33.00 213.00 6.00 23.00 190.00 324.00 793.00 393.00 2933.00 701.00 abund. 1.00 24.00 8034.00 9999.00 811.00 71.00 3.00 0.00 1.00 1.00 1.00 abund. m/z 67.00 68.05 72.00 73.00 74.05 75.05 76.05 77.05 78.05 78.95 80.00 m/z, 145.05 147.05 148.05 149.15 150.05 152.20 153.05 154.30 155.05 156.05 157.20 m/z abund. 67.00 26.00 5.00 49.00 187.00 115.00 94.00 60.00 7.00 21.00 1.00 abund. 0.00 7.00 1.00 0.00 1.00 2.00 2.00 1.00 4.00 1.00 1.00 abund. 323 #119: 3-ETHOXY-4-HYDROX YBENZALDEHYDE Modified: scaled Entry Number 119 from C:A\DATABASE\hjf.1 CAS 000100-83-4 Melting Point -300 Boiling Point -300 Retention Index 83.65 Mol Formula C9H1003 Mol Weight 166.062 m/z abund. m/z abund. m/z abund. nv/z abund. 25.90 109.00 38.90 339.00 50.90 464.00 62.95 327.00 26.90 753.00 39.90 20.00 51.95 377.00 64.05 195.00 27.90 54.00 40.95 29.00 52.90 642.00 65.05 199.00 28.90 852.00 41.90 23.00 54.05 103.00 66.00 45.00 29.95 22.00 42.90 83.00 54.90 230.00 67.00 38.00 30.90 16.00 44.90 47.00 56.00 11.00 68.05 9.00 32.80 0.00 45.95 2.00 57.05 24.00 68.90 10.00 32.90 0.00 46.90 3.00 58.00 3.00 70.05 3.00 36.00 2.00 47,90 2.00 59.90 3.00 71.05 11.00 36.90 36.00 48.90 28.00 60.90 30.00 72.00 1.00 37.90 110.00 49.90 228.00 61.95 100.00 72.95 4.00 m/z abund. m/z abund. m/z abund. m/z abund. 74.00 22.00 85.05 5.00 96.05 8.00 107.05 68.00 75.00 47.00 85.95 0.00 97.05 2.00 108.05 125.00 76.00 9.00 87.00 1.00 98.10 0.00 109.05 1424.00 77.05 59.00 88.05 0.00 99.10 1.00 110.05 364.00 78.05 14.00 89.00 2.00 101.05 1.00 111.05 30.00 79.05 212.00 90.05 7.00 101.90 0.00 112.10 3.00 80.05 124.00 91.05 150.00 102.10 1.00 113.10 2.00 81.05 947.00 92.05 112.00 103.05 2.00 115.10 0.00 82.05 217.00 93.05 7.00 104.05 1.00 117.05 1.00 83.05 14.00 94.05 11.00 105.05 4.00 118.10 1.00 83.95 1.00 95.05 41.00 106.05 1.00 119.05 40.00 m/z abund. m/z abund. m/z abund. m/z abund. 120.05 24.00 135.05 9.00 150.05 5.00 169.00 5.00 123.05 28.00 137.05 9999.00 =151.05 4.00 170.05 1.00 124.05 4.00 138.05 3532.00 152.05 1.00 180.10 0.00 125.05 1.00 139.05 311.00 155.15 1.00 182.15 0.00 126.05 0.00 140.05 30.00 161.10 1.00 183.15 1.00 127.10 0.00 141.05 3.00 162.05 0.00 194.05 0.00 128.15 0.00 143.10 1.00 163.05 5.00 197.25 0.00 130.15 0.00 145.05 1.00 164.10 4.00 201.05 0.00 131.90 0.00 147.05 3.00 166.05 5217.00 207.05 0.00 132.05 0.00 148.05 1.00 167.05 582.00 225.30 0.00 324 133.05 0.00 149.05 37.00 168.05 62.00 #120: 1,4-BENZOQUINONE Modified: scaled Entry Number 120 from C:A\DATABASE\hjf.1 CAS 000106-51-4 Melting Point -300 Boiling Point -300 Retention Index 44.09 Mol Formula C6H402 Mol Weight 108.021 m/z abund. m/z abund. m/z abund. 25.90 3247.00 38.90 83.00 49,90 659.00 26.90 185.00 39.90 17.00 50.95 465.00 27.90 101.00 40.90 178.00 51.90 1842.00 28.90 86.00 41.90 23.00 52.90 1798.00 30.90 75.00 43,05 13.00 53.90 7437.00 33.30 1.00 44.90 1.00 54.90 348.00 33.55 0.00 45.90 1.00 56.00 26.00 34.40 0.00 46.90 1.00 57.05 16.00 35.85 89.00 47.05 0.00 58.05 1.00 36.85 280.00 47.85 53.00 59.90 87.00 37.90 195.00 48.90 238.00 60.85 236.00 m/z abund. m/z abund. m/z abund. 74.95 4,00 85.05 7.00 98.15 0.00 75.90 2.00 85.90 1.00 99.05 3.00 76.15 0.00 86.05 1.00 100.95 0.00 76.95 16.00 86.90 0.00 102.10 1.00 78.05 5.00 90.00 1.00 103.90 0.00 79.00 85.00 91.00 1.00 104,15 0.00 80.05 3479.00 92.00 3.00 105.00 1.00 81.00 303.00 93.00 2.00 106.10 5.00 81.90 3472.00 94.05 5.00 108.05 9999.00 83.00 156.00 95.05 3.00 109.05 698.00 83.95 17.00 96.00 1.00 110.05 532.00 m/z abund. m/z abund. m/z abund. 141.20 0.00 146.80 0.00 160.10 2.00 161.05 0.00 163.95 0.00 171.00 1.00 188.05 4.00 229.05 m/z 61.95 62.95 64.00 65.00 66.00 66.95 68.00 71.05 71.95 72.95 73.95 111.05 112.10 113.10 117.90 120.05 121.05 121.90 131.95 134.05 135.05 136.05 m/z 0.00 abund. 182.00 138.00 32.00 9.00 8.00 2.00 4.00 6.00 7.00 20.00 21.00 abund. 36.00 4.00 2.00 0.00 1.00 0.00 0.00 1.00 15.00 3.00 0.00 abund. 325 #121: 1-(2,5-DIHYDROXYPHENYL)-ETHANONE Modified: scaled Entry Number 121 from CADATABASE\hjf.1 CAS 000490-78-8 Melting Point -300 Boiling Point -300 Retention Index 87.109 Mol Formula C8H803 Mol Weight 152.046 Miscellaneous Information Aldrich: 2',5'-dihydroxyacetophenone m/z abund. m/z abund. m/z abund. m/z abund. 25.90 147.00 38.90 379.00 52.00 466.00 66.05 72.00 26.90 425.00 39.90 52.00 52.90 1095.00 67.05 108.00 28.90 137.00 41.00 118.00 54.00 310.00 68.90 558.00 29.95 4.00 41.95 103.00 54.90 382.00 70.00 20.00 30.90 12.00 42.90 1453.00 56.05 15.00 73.00 10.00 32.80 1.00 44.90 16.00 59.90 7.00 74.00 31.00 33.95 3.00 45.90 8.00 60.90 60.00 75.05 20.00 34,90 8.00 47.00 13.00 62.00 111.00 76.05 90.00 35.90 5.00 48.90 49.00 63.00 216.00 77.05 268.00 36.90 57.00 49.90 207.00 64.05 49.00 78.05 246.00 37.90 110.00 50.90 436.00 65.05 83.00 79.05 102.00 m/z abund. m/z abund. m/z abund. m/z abund. 80.05 140.00 93.05 16.00 108.05 194.00 122.05 2.00 81.05 1596.00 94.05 16.00 109,05 2396.00 123.05 51.00 82.05 211.00 95.05 66.00 110.05 284.00 124.05 7.00 83.05 14.00 96.05 6.00 111.05 24.00 125.10 1.00 86.05 6.00 97.05 6.00 112.05 3.00 128.10 0.00 87.00 4,00 98.05 2.00 115.05 0.00 133.05 107.00 88.05 2.00 101.05 1.00 116.05 1.00 134.05 384.00 89.05 4.00 103.05 1.00 117.05 1.00 135.05 40.00 90.05 6.00 105.05 174.00 119.05 1.00 137.05 9999.00 91.05 17.00 106.05 108.00 120.05 2.00 138.05 778.00 92.05 23.00 107.05 23.00 121.05 15.00 139.05 93.00 m/z abund. m/z abund. m/z abund. m/z abund. 140.05 5.00 155.05 5.00 193.05 1.00 226.10 1.00 142.15 1.00 156.20 0.00 194.00 1.00 228.05 0.00 145.05 0.00 159.05 0.00 195,10 1.00 238.30 0.00 147.05 0.00 161.10 0.00 196.20 0.00 239,30 0.00 148.10 1.00 163.05 1.00 206.20 0.00 149.10 19.00 165.05 0.00 208.10 0.00 150.05 5.00 166.15 0.00 211.05 2.00 151.10 125.00 173.05 0.00 213.05 0.00 152.05 7638.00 175.05 1.00 220.15 1.00 153.05 717.00 176.05 0.00 224.30 0.00 326 154.05 77.00 179.05 1.00 225.20 0.00 #122: 3-FUROIC ACID Modified: scaled Entry Number 122 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 57.149 Mol Formula C5H403 Mol Weight 112.016 m/z abund. m/z abund. m/z abund. 25.95 101.00 35.85 111.00 47.40 161.00 26.95 161.00 36.90 738.00 48.90 49.00 27.90 226.00 37.90 1427.00 49.85 54.00 28.90 706.00 38.90 3204.00 50.90 13.00 29.95 20.00 39.90 190.00 52.00 28.00 30.95 5.00 40.90 82.00 52.85 179.00 31.90 2.00 41.90 129.00 54.05 29.00 33.00 11.00 43.00 7.00 54.90 591.00 33.45 5.00 43.90 175.00 55.95 166.00 34.35 1.00 44.90 548.00 56.95 13.00 34.90 1.00 45.95 10.00 57.95 40.00 m/z abund. m/z abund. m/z abund. 67.90 130.00 79.05 6.00 93.00 11.00 68.90 41.00 80.65 1.00 94.95 8786.00 69.90 6.00 80.95 1.00 96.00 506.00 71.00 2.00 82.00 9.00 96.95 52.00 71.90 1.00 82.95 72.00 98.05 2.00 73.00 4.00 83.90 276.00 101.05 1.00 75.85 1.00 85.00 20.00 104.40 1.00 76.15 1.00 85.90 12,00 105.05 14.00 77.00 12.00 87.90 1.00 106.05 1.00 77.90 6.00 90.95 9.00 110.15 1.00 78.85 2.00 92.00 2.00 112.05 9999.00 #123: 2-FUROIC ACID Modified: scaled Entry Number 123 from CADATABASE\hjf.1 CAS 000088- 14-2 Melting Point -300 Boiling Point -300 Retention Index 64.829 m/z 59.05 59.65 60.00 60.85 61.05 61.30 63.00 64.00 64.95 65.90 66.90 113.00 113.95 114.95 118.95 122.00 130.95 149.95 164.05 169.00 218.95 abund. 0.00 1.00 8.00 2.00 1.00 1.00 3.00 11.00 46.00 359.00 824.00 abund. 550.00 76.00 6.00 1.00 5.00 3,00 7.00 1.00 1.00 1.00 Moi Formula C5H403 Mol Weight 112.016 m/z abund. m/z 25.90 144.00 38.90 26.95 198.00 39,90 27.90 361.00 40.95 28.90 575.00 41.90 29.95 16.00 42.90 33.30 66.00 43,90 34.75 5.00 44,90 34,95 7.00 45.80 35.90 107.00 46.05 36.90 721.00 47.40 37.90 1375.00 47.65 m/z abund. m/z 75.85 5.00 83.00 76.05 2.00 84.00 76.95 28.00 84.95 78.05 17.00 85.90 78.95 9.00 86.90 79.10 8.00 87.90 80.15 2.00 89.30 80.80 2.00 89.90 80.90 2.00 91.00 81.05 6.00 91.95 81.95 6.00 93.00 #124: HEXANAL Modified: scaled Entry Number 124 CAS 000000-00-0 Meiting Point -300 Boiling Point -300 Retention Index 28.739 Mol Formula C6H120 Mol Weight 100.088 m/z abund. m/z 25.10 2.00 36.95 26.00 389.00 38.00 27.00 4690.06 39.00 28.00 1164.00 40.00 29.00 5584.00 41.00 30.00 210.00 42.00 31.00 223.00 43,00 from abund. m/z 3734.00 48.95 358.00 49.95 186.00 50.95 339.00 52.00 2.00 52.90 282.00 53.95 654.00 54.90 6.00 56.00 9.00 56.90 44,00 58.00 12.00 58.95 abund. m/z 60.00 95.05 528.00 96.05 38.00 96.95 11.00 98.05 2.00 99.90 2.00 100.95 2.00 104.15 2.00 105.05 17.00 106.00 3.00 112.00 27.00 113.05 CA\DATABASE\hjf.1 abund. m/z 67.00 48.05 177.00 49.00 2315.00 50.00 475.00 51.00 7503.00 51.95 1264.00 53.00 5543.00 54.00 327 abund. 44.00 44.00 107.00 28.00 191.00 47.00 $97.00 184.00 20.00 13.00 2.00 abund. 7434.00 442.00 51.00 2.00 1.00 6.00 2.00 33.00 5.00 9999.00 581.00 abund. 4.00 8.00 76.00 108.00 33.00 267.00 217.00 59.95 60.95 64.00 65.00 65.95 66.90 67.95 68.90 69.95 70.90 72.95 m/z 114.00 115.00 119.00 122.05 130.90 132.00 150.00 168.95 218.95 m/z 59.00 60.00 61.00 61.95 62.95 63.95 65.05 abund. 26.00 3.00 18.00 45.00 179.00 718.00 163.00 19.00 12.00 5.00 17.00 abund. 74.00 4.00 3.00 15.00 1.00 8.00 18.00 1.00 5.00 abund. 54.00 5.00 9.00 13.00 17.00 5.00 36.00 32.95 34.05 35.05 35.95 70.05 71.10 72.10 73.05 74.00 75.00 75.55 75.75 76.10 77.00 78.05 m/z 102.95 103.20 103.90 104.10 104.50 104.75 105.20 106.15 106.50 106.85 107.60 m/z 134.15 134.85 135.15 135.55 136.70 137.30 138.30 140.80 141.05 141.65 143.15 m/z 184.40 185.30 186.30 188.05 188.35 189.05 189.45 5.00 5.00 1.00 3.00 abund. 49.00 545.00 1430.00 66.00 6.00 1.00 0.00 0.00 0.00 8.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 abund. 0.00 0,00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44.00 45.00 46.00 47.00 m/z 79.05 80.10 81.10 82.10 83.10 84.00 85.05 85.95 87.40 87.70 88.15 m/z 108.50 110.00 110.65 111.40 111.65 112.15 112.40 113.65 114.20 115.10 115.75 m/z 145.05 146.15 146.95 148.90 149.15 150.05 150.80 152.90 153.30 153.90 154.30 m/z. 200.05 200.70 200.95 202.05 202.55 202.95 203.55 9999.00 1982.00 60.00 5.00 abund. 23.00 4,00 93.00 922.00 107.00 5.00 18.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 328 55.05 56.10 57.00 58.00 m/z 88.80 89.10 89.75 90.10 90.40 91.05 91.40 92.00 92.20 93.00 94.05 m/z 116.50 118.05 119.05 121.25 122.25 122.50 122.90 124.00 124.15 124.40 124.75 m/z 154.85 156.25 158.20 159.15 159.40 162.15 163.05 164.05 165.90 166.55 166.80 m/z 209.70 210.05 211.95 212.30 214.00 216.00 218.05 1345.00 6979.00 4481.00 786.00 abund. 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66.00 67.05 68.05 69.00 m/z 94.90 95.25 96.05 97.00 97.50 98.15 99.15 100.10 101.10 102.00 102.25 m/z 125.10 125.95 126.75 127.20 127.75 128.20 129.05 129.65 130.15 131.00 132.80 m/z 167.60 168.30 170.55 171.90 172.30 173.65 177.05 179.15 179.40 180.65 184.15 m/z 223.30 223.55 225.80 227.95 228.80 230.70 231.00 13.00 775.00 54.00 83.00 abund. 0.00 1.00 1.00 2.00 0.00 3.00 15.00 19.00 12.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 329 191.80 0.00 205.30 0.00 219.80 0.00 195.80 0.00 205.55 0.00 221.25 0.00 198.45 0.00 207.45 0.00 222.55 0.00 199.80 0.00 208.55 0.00 223.05 0.00 m/z abund. m/z abund. m/z abund. 240,30 0.00 243,20 0.00 246.10 0.00 #125: HEPTANAL Modified: scaled Entry Number 125 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 37.609 Mol Formula C7H140 Mol Weight 114.103 N abund. m/z abund. m/z abund. 26.00 357.00 37.00 44.00 47.85 2.00 27.00 4964.00 38.00 140.00 49.00 4.00 28.00 1178.00 39.00 2646.00 49.95 82.00 29.00 6980.00 40.00 419.00 51.00 137.00 30.00 220.00 41.00 7796.00 52.00 45.00 31.00 272.00 42.00 5772.00 53.00 389.00 33.00 4.00 43.00 8669.00 54.00 633.00 33.95 4.00 44.00 9999.00 55.05 5133.00 34.75 3.00 45.00 2179.00 56.10 600.00 35.75 1.00 46.00 65.00 57.00 4336.00 36.00 2.00 47.05 5.00 58.00 525.00 m/z abund. m/z abund. m/z abund. 70.10 6616.00 82.15 108.00 90.25 0.00 71.10 1961.00 83.15 54.00 91.00 4.00 72.10 753.00 84.10 18.00 92.00 0.00 73.05 41.00 85.10 237.00 92.20 2.00 74.00 32.00 86.15 992.00 93.15 8.00 75.05 3.00 87.15 55.00 94.20 2.00 76.15 1.00 88.10 3,00 95.15 91.00 76.95 19.00 88.95 1.00 96.15 657.00 78.10 4,00 89.15 0.00 97.15 109.00 79.10 71.00 89.50 0.00 98.15 6.00 81.15 1576.00 89.75 0.00 99.15 20.00 m/z abund. m/z abund. m/z abund. 108.75 0.00 119.75 0.00 126.25 0.00 109.00 1.00 119.90 0.00 126.95 1.00 231.30 233.45 234.95 235.80 m/z 58.95 60.05 61.00 62.05 63.00 64.00 64.95 66.00 67.10 68.05 69.05 100.85 101.00 102.95 103.70 104.00 104.65 105.15 105.50 107.75 108.05 108.40 137.40 138.15 0.00 0.00 0.00 0.00 abund. abund. 45.00 1.00 4.00 11.00 17.00 3.00 73.00 70.00 672.00 1222.00 379.00 abund. 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 110.10 1.00 120.10 110.90 1.00 121.15 112.10 1.00 122.50 113.15 15.00 123.65 114.15 37.00 123.90 115.15 16.00 124.15 116.25 1.00 125.25 118.15 0.00 125.50 118.40 0.00 126.00 m/z abund. m/z 146.30 0.00 161.60 147.05 0.00 163.80 148.15 0.00 164.15 148.40 0.00 164.80 148.90 0.00 165.05 150.10 1.00 166.90 154.05 0.00 167.15 154.65 0.00 167.55 158.90 0.00 169.05 160.80 0.00 171.05 161.30 0.00 173.40 m/z abund. m/z 220.45 0.00 225.70 0.00 225.95 0.00 228.30 0.00 232.95 0.00 237.80 0.00 #126: OCTANAL Modified: scaled Entry Number 126 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 45.969 Mol Formula C8H160 Mol Weight 128.12 m/z abund. m/z 26.00 265.00 36.00 27.06 4563.00 36.10 28.00 956.00 36.25 29.00 7410.00 37.00 30.00 209.00 38.05 31.00 252.00 39.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 abund, 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 abund. abund, 1.00 1.00 1.00 28.00 105.00 2596.00 330 127.15 128.15 128.25 128.65 129.20 132.80 134.05 135.55 136.15 m/z 173.90 174.65 175.40 176.35 176.65 179.30 179.65 181.05 181.30 190.70 191.80 m/z from CADATABASE\hjf.1 45.00 46.00 47.00 47.85 48.00 49.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 1992.00 59.00 7.00 1.00 0.00 0.00 138.55 139.40 140.10 140.55 140.80 142.90 143.15 145.05 145.40 m/z 192.80 195.05 197.70 198.55 203.05 205.00 206.40 207.15 208.80 215.20 220.20 m/z m/z 55.00 56.10 57.00 58.00 59.00 60.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 4519.00 6407.00 5862.00 517.00 62.00 3.00 33.05 34.00 34.25 34.75 35.75 66.05 67.10 68.05 69.05 70.05 71.05 72.05 73.05 74.05 75.10 75.35 m/z 106.15 107.10 107.75 108.00 109.15 110.15 111.15 112.20 113.15 114.15 115.00 m/z 144.80 145.15 145.55 145.80 146.15 147.05 148.55 149.80 149.90 151.05 155.05 208.95 209.80 211.75 214.00 214.80 220.15 4.00 1.00 1.00 0.00 1.00 abund. 405.00 1688.00 1954.00 2768.00 271.00 798.00 699.00 47.00 18.00 2.00 0.00 abund. 1.00 2.00 0.00 0.00 40.00 309.00 50.00 2.00 11.00 0.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 40.00 41.00 42.00 43,05 44.00 m/z 76.05 77.05 78.05 79.10 80.15 81.10 82.15 83.10 84.15 85.15 86.10 m/z 116.40 117.40 117.90 120.20 120.65 120.95 121.30 122.50 123.00 123.40 123.90 m/z 156.15 156.55 157.55 158.25 161.80 163.15 164.40 164.90 166.65 167.15 169.05 m/z 247.95 465.00 8404.00 4244.00 9999.00 7945.00 abund. 0.00 31.00 6.00 153.00 72.00 1584.00 1602.00 204.00 3331.00 1160.00 164.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 abund. 0.00 331 50.00 51.00 52.00 53.00 54.00 87.15 88.00 89.10 89.65 90.25 91.15 92.05 93.15 95.15 96.10 97.10 m/z 125.00 126.20 127.15 128.15 129.15 130.25 133.40 134.05 135.20 136.30 136.80 m/z 170.35 171.55 172.15 175.05 176.15 178.80 179.05 180.40 181.05 181.30 182.35 m/z 52.00 124.00 49,00 450.00 701.00 abund. 14.00 1.00 0.00 0.00 0.00 8.00 1.00 17.00 508.00 44.00 29.00 abund. 0.00 1.00 10.00 13.00 12.00 2.00 0.00 0.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 abund. 61.05 62.00 62.95 63.90 65.00 m/z 98.15 99.15 100.15 101.15 102.05 103.15 103.85 104.15 104.45 104.75 104.95 m/z 137.30 139.30 139.55 139.80 140.30 140.55 140.85 141.15 142.15 142.65 143.05 m/z 190.20 190.45 190.80 192.45 196.30 198.70 198.95 201.05 204.95 206.45 207.05 m/z 3.00 8.00 16.00 5.00 81.00 abund. 11.00 158.00 622.00 41.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 332 222.20 0.00 225.30 0.00 225.55 0.00 228.20 0.00 238.00 0.00 #127: NONANAL Modified: scaled Entry Number 127 from CADATABASE\hjf.l CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 53.789 Mol Formula C9H180 Mol Weight 142.134 m/z abund. m/z abund. m/z 26.00 226.00 39.00 2440.00 50.00 27.00 4275.00 40.00 444.00 51.00 28.00 861.00 41.00 9454.00 52.00 29.00 7244.00 42.00 2923.00 53.00 29.95 190.00 43.00 7814.00 54.05 31.00 235.00 44.00 6708.00 55.05 33.75 2.00 45.00 1883.00 56.10 33.85 1.00 46.00 55.00 57.00 36.00 1.00 47.00 5.00 58.00 37.00 20.00 48.05 3.00 59.05 38.05 80.00 49.00 1.00 60.00 m/z abund. m/z abund. n/z 71.10 1333.00 81.15 1815.00 94.15 72.05 633.00 82.15 2329.00 95.15 73.10 57.00 83.10 775.00 96.15 74.00 3.00 84.15 83.00 97.10 75.10 0.00 85.15 232.00 98.15 75.60 0.00 86.10 179.00 99.15 76.05 1.00 87.15 12.00 100.10 77.05 38.00 88.25 1.00 101.10 78.15 9.00 88.85 0.00 102.20 TIAS 176.00 91.05 13.00 103.10 80.15 81.00 93.10 38.00 103.65 m/z abund. m/z abund. m/z 116.20 2.00 126.40 1.00 136.15 117.40 0.00 127.20 6.00 136.90 417.75 0.00 128.10 1.00 137.30 119.00 2.00 128.75 0.00 138.05 120.40 0.00 129.00 0.00 139.05 abund. 43.00 110.00 47.00 493.00 1348.00 4802.00 6507.00 9999.00 684.00 66.00 2.00 abund. 57.00 1376.00 1348.00 136.00 2060.00 362.00 40.00 3.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 m/z 61.05 61.30 61.95 62.95 64.00 65.05 66.00 67.05 68.05 69.05 70.05 m/z 103.90 105.15 106.05 107.15 109.15 110.15 111.20 112.20 113.15 114.10 115.15 m/z 145.15 145.90 147.00 149.05 151.10 abund. 2.00 0.00 5.00 15.00 4.00 86.00 316.00 1909.00 2559.00 2766.00 3620.00 abund. 1.00 1.00 0.00 3.00 125.00 13.00 12.00 4.00 41.00 389.00 26.00 abund. 0.00 0.00 0.00 0.00 0.00 121.10 1.00 129.25 121.75 0.00 130.15 123.20 12.00 132.20 124.15 137.00 132.90 125.20 15.00 133.20 126.15 1.00 133.55 m/z abund. m/z 165.05 0.00 188.80 168.05 0.00 192.80 168.95 1.00 195.20 170.05 0.00 198.80 176.10 0.00 202.95 176.40 0.00 205.95 178.30 0.00 206.45 178.90 0.00 207.30 184.55 0.00 215.95 184.90 0.00 218.05 187.50 0.00 220.05 #128: DECANAL Modified: scaled Entry Number 128 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 61.1 Mol Formula C10H200 Mol Weight 156.151 m/z abund. m/z 26.00 193.00 37.00 27.00 4127.00 38.05 28.00 778.00 39.00 29.00 7276.00 40.05 30.00 192.00 41.00 31.00 231.00 42.00 32.95 2.00 43.00 34.00 1.00 44.00 34.75 0.00 45.00 35.10 0.00 46.00 35.60 0.00 47.00 m/z abund. m/z 71.10 3636.00 82.15 72.10 790.00 83.15 73.05 64.00 84.10 74.05 5.00 85.10 from 0.00 139.40 0.00 140.30 0.00 141.20 0.00 142.20 0.00 143.15 0.00 144.25 abund. n/z 0.00 224,95 0.00 226.70 0.00 232.05 0.00 232.30 0.00 236.20 0.00 246.35 0.00 0.00 0.00 0.00 0.00 CADATABASE\hjf.1 abund. m/z 14.00 47.90 16.00 50.00 2341.00 51.00 436.00 52.05 9426.00 53.00 3380.00 54.00 9999.00 55.00 6114.00 56.05 1843.00 57.05 52.00 58.00 10.00 59.05 abund. m/z 3449.00 91.15 2576.00 92.15 1416.00 93.15 368.00 94.20 333 0.00 1.00 9.00 6.00 10.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 abund. 2.00 32.00 97.00 44,00 544.00 1422.00 6085.00 4106.00 8778.00 602.00 73.00 abund. 19.00 3.00 53.00 68.00 153.90 154.65 155.30 157.15 158.15 164.80 m/z m/z, 60.00 61.25 62.00 63.00 64.00 65.00 66.00 67.05 68.10 69.05 70.10 m/z 101.90 102.20 102.95 103.20 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 2.00 1.00 4.00 12.00 5.00 102.00 545.00 2978.00 3478.00 2596.00 4190.00 abund. 1.00 1.00 1.00 0.00 74.95 76.05 77.05 78.15 TI.AS 80.15 81.15 109,15 110.15 111.20 112.10 113.15 114.10 115.20 116.00 116.40 117.10 117.95 151.05 151.30 151.65 152.15 152.90 153.30 154.30 155.25 156.20 157.30 158.25 209.80 210.80 241.55 216.55 220.00 221.55 225.95 226.30 227.70 231.05 232.30 1.00 1.00 46.00 10.00 218.00 125.00 2289.00 abund. 592.00 900.00 88.00 1339.00 165.00 18.00 2.00 1.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 5.00 12.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86.10 87.15 88.15 88.90 89.20 89.65 89.95 m/z 119.90 121.15 122.15 123.15 124.20 125.20 126.00 126.20 127.15 128.10 129.20 m/z 159.05 159.30 159.90 161.15 162.15 163.80 164.10 164.40 168.15 168.35 169.90 m/z 234.45 240.30 242.50 #129: HEXANOIC ACID Modified: scaled 133.00 13.00 1.00 0.00 1.00 0.00 1.00 abund. 0.00 1.00 1.00 43.00 5.00 4.00 1.00 0.00 19,00 257.00 20.00 abund. 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 334 95.15 96.15 97.10 98.10 99.10 100.10 101.10 m/z 130.20 132.00 133.05 133.30 134.05 135.20 136.30 137.20 138.20 139.20 140.05 m/z 170.15 170.65 173.30 173.65 175.55 176.40 177.15 177.40 179.10 180.15 180.95 m/z 1498.00 1363.00 431.00 45.00 185.00 89.00 6.00 abund. 2.00 0.00 0.00 0.00 0.00 0.00 1.00 6.00 81.00 9.00 0.00 abund, 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 103.75 104.00 104.35 105.15 105.80 107.15 108.15 m/z 140.35 141.20 142.35 144,30 144.80 145.05 145.30 146.15 146.90 148.10 150.65 m/z 183.30 187.20 191.05 194.20 197.30 200.30 204.45 205.55 207.05 208.20 208.65 nv/z 0.00 0.00 0.00 0.00 0.00 7.00 8.00 abund. 1.00 4.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 335 Entry Number 129 from CA\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 52.409 Mol Formula C6H1202 Mol Weight 116.082 m/z abund. m/z abund. m/z 26.00 285.00 35.25 0.00 46.00 27.00 2738.00 36.00 9.00 47.00 28.00 860.00 37.00 40.00 48.00 29.00 2283.00 38.00 113.00 48.95 30.00 168.00 39.00 1406.00 50.00 31.00 259.00 40.00 243.00 51.00 32.00 9.00 41.00 3508.00 52.00 33.00 8.00 42.00 1796.00 53.00 33.95 8.00 43.00 2622.00 54.05 34.80 1.00 44.00 495.00 55.00 35.00 2.00 45.00 1682.00 56.10 m/z abund. m/z abund. m/z 69.00 276.00 81.10 10.00 92.25 70.10 294.00 82.05 3.00 92.40 71.05 64.00 83.10 61.00 93.15 73.00 3562.00 84.15 6.00 93.90 74.05 456.00 85.00 15.00 94.15 75.05 38.00 87.10 882.00 95.15 76.05 4.00 88.10 56.00 96.10 77.05 5.00 89.05 8.00 97.10 78.05 2.00 90.05 2.00 98.15 79.10 8.00 90.40 1.00 99.10 80.15 41.00 91.05 3.00 100.05 m/z abund. m/z abund. m/z 108.90 1.00 117.10 14.00 126.90 109.00 1.00 119.00 1.00 128.15 110.15 1.00 120.05 0.00 128.65 111.15 1.00 121.00 0.00 129.20 111.25 0.00 121.20 1.00 130.25 111.45 0.00 122.05 1.00 131.00 112.10 0.00 123.20 1.00 132.65 113.35 1.00 123.90 0.00 132.90 114.00 5.00 124.20 0.00 135.05 115.05 5.00 125.00 0.00 136.05 116.10 2.00 125.25 0.00 138.15 m/z abund. m/z abund. m/z 151.05 0.00 163.75 0.00 181.05 151.85 0.00 164.30 0.00 182.55 152.90 0.00 164.80 0.00 182.90 abund. 56.00 41.00 16.00 3.00 40.00 61.00 17.00 154.00 66.00 1419.00 1026.00 abund. 1.00 1.00 1.00 1.00 0.00 2.00 4.00 27.00 28.00 53.00 3.00 abund. 0.00 1.00 0.00 1.00 6.00 4.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 m/z 57.10 58.05 60.00 61.00 62.00 62.95 63.95 65.00 65.95 67.05 68.00 m/z 101.05 102.05 102.40 103.15 104.40 105.10 105.95 106.65 107.15 108.15 108.45 m/z 140.25 141.15 142.15 144.15 145.05 145.95 147.30 148.40 149.15 149.80 150.05 m/z 200.70 201.80 208.00 abund. 1062.00 58.00 9999.00 935.00 69.00 14.00 7.00 14.00 11.00 34.00 37.00 abund. 6.00 2.00 0.00 1.00 0.00 2.00 1.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 abund. 0.00 0.00 0.00 153.15 154.80 154.90 155.05 157.15 161.90 162.30 163.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 165.80 166.05 166.55 167.05 167.65 169.05 170.10 174.55 #130: HEPTANOIC ACID Modified: scaled Entry Number 130 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 59.159 Mol Formula C7H1402 Mol Weight 130.098 m/z abund. m/z 26.00 206.00 36.95 27.00 2561.00 38.00 28.00 810.00 39.00 29.00 2589.00 40.00 30.00 136.00 41.00 31.00 261.00 42.00 32.95 7.00 43.00 33.90 6.00 44.00 34.60 1.00 45.00 35.10 1.00 46.00 35.95 4.00 47.00 m/z abund. m/z, 70.10 1328.00 82.15 71.10 1206.00 83.10 73.00 4039.00 84.15 74.00 416.00 85.15 75.05 33.00 87.15 76.00 2.00 88.10 77.05 12.00 89.10 78.05 2.00 90.00 79.15 20.00 91.05 80.10 3.00 92.00 81.10 16.00 92.25 m/z abund. m/z 114.15 4.00 122.90 115.15 20.00 123.25 from 0.00 184.15 0.00 185.30 0.00 186.20 0.00 186.45 0.00 187.20 0.00 187.95 1.00 197.55 0.00 200.45 CADATABASFE\hjf.1 abund. m/z 20.00 48.00 70.00 48.95 1345.00 50.00 223.00 51.00 3651.00 52.05 1383.00 53.00 4377.00 54.05 252.00 55.00 1318.00 56.10 38.00 57.05 38.00 58.05 abund. m/z 9.00 93.05 279.00 94.10 303.00 95.15 44.00 96.15 1592.00 97.15 103.00 98.15 17.00 99.10 1.00 100.05 4.00 101.15 0.00 102.15 0.00 103.15 abund. m/z 0.00 129.20 1.00 130.20 336 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 abund. 10.00 6.00 34.00 61.00 25.00 194.00 93.00 2252.00 497.00 312.00 41.00 abund. 1.00 25.00 5.00 4.00 26.00 5.00 7.00 3.00 393.00 37.00 3.00 abund. 3.00 11.00 214.55 216.30 219.05 222.20 231.05 235.05 235.80 237.55 m/z 59.10 60.00 61.00 62.00 63.05 64,00 65.00 66.00 67.05 68.10 69,05 104.15 105.00 107.00 107.15 107.95 108.75 109.05 110.15 111.15 112.15 113.15 137.30 137.55 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 351.00 9999.00 1156.00 75.00 13.00 1.00 21.00 6.00 99.00 254.00 416.00 abund. 0.00 2.00 1.00 0.00 1.00 0.00 2.00 5.00 12.00 8.00 40.00 abund. 0.00 0.00 337 116.20 2.00 123.60 1.00 131.05 117.10 1.00 123.90 0.00 132.00 117.50 0.00 124.20 1.00 133.00 117.95 1.00 124.75 0.00 133.80 120.30 1.00 125.25 0.00 134.55 120.90 0.00 125.95 1.00 135.05 121.00 1.00 126.15 1.00 136.20 121.50 1.00 127.05 1.00 136.65 122.05 2.00 128.10 0.00 137.00 m/z abund. m/z abund. m/z 143.65 0.00 152.90 0.00 165.15 145.00 1.00 153.30 0.00 167.65 146.30 0.00 155.65 0.00 169.05 146.90 1.00 156.15 1.00 171.05 148.15 1.00 157.15 0.00 171.40 148.55 0.00 159.15 0.00 171.90 149,15 0.00 160.15 1.00 172.80 149.40 0.00 161.30 0.00 173.15 150.00 0.00 162.40 0.00 174.40 151.15 2.00 163.15 0.00 175.90 152.15 0.00 163.90 0.00 176.15 m/z abund. m/z abund. m/z 197.05 0.00 214.20 0.00 240.30 200.95 0.00 215.30 0.00 249.10 202.55 0.00 215.55 0.00 204.95 0.00 219.05 0.00 205.95 0.00 220.05 1.00 206.95 0.00 220.20 1.00 207.20 0.00 225.45 0.00 208.05 0.00 227.80 0.00 211.55 0.00 228.05 0.00 212.30 0.00 231.25 1.00 213.95 0.00 235.05 0.00 #131: OCTANOIC ACID Modified: scaled Entry Number 131 from CADATABASE\jf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 65.569 Mol Formula C8H1602 Mol Weight 144.115 m/z abund. m/z abund. m/z 26.00 149.00 37.00 15.00 47.90 11.00 1.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 abund. 2.00 138.15 138.65 138.90 139.30 139,55 140.30 141.20 141.80 143.30 m/z 177.20 179.05 179,55 181.15 183.65 184.15 184.40 186.00 186.95 189.95 191.25 m/z m/z 57.05 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 abund. abund. 1186.00 27.00 28.00 29.00 30.00 31.00 32.95, 33.35, 33.85 35.05 36.00 68.10 69.05 70.10 71.10 73.00 74.05 75.05 76.05 77.05 78.05 79.05 m/z 112.15 113.20 115.15 116.15 117.20 119.00 120.50 121.20 122.10 123.00 123.25 153.80 154.55 155.05 155.90 156.90 157.40 157.65 158.30 162.30 164.05 165.05 m/z 222.70 2576.00 623.00 3088.00 144.00 247.00 2.00 1.00 3.00 2.00 5.00 abund. 76.00 1006.00 170.00 99.00 5413.00 494.00 47.00 5.00 14.00 10.00 36.00 abund. 0.00 3.00 476.00 42.00 5.00 3.00 0.00 1.00 2.00 1.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 abund. 0.00 38.00 39.00 40.00 41.00 42.00 43.00 44.00 45.00 46.00 47.00 m/z 80.15 81.15 82.15 83.15 84.15 85.15 86.15 87.15 88.15 89.10 90.15 m/z 124.15 125.10 126.15 127.15 128.15 129.10 130.15 132.15 132.65 132.90 133.25 m/z 166.05 167.45 170.05 170.30 170.90 171.55 177.90 179.30 180.40 182.05 185.25 m/z 57.00 1423.00 258.00 4332.00 1459.00 5958.00 267.00 1299.00 40.00 36.00 abund. 32.00 38.00 231.00 400.00 1378.00 1466.00 109.00 991.00 77.00 15.00 2.00 abund. 5.00 12.00 4.00 39.00 4.00 38.00 3.00 0.00 0.00 0.00 0.00 abund. 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 338 48.15 48.50 48.85 50.00 50.95 52.00 53.00 54.00 55.00 56.10 91.15 92.10 93.15 94.00 95.10 96.15 97.15 98.15 99.15 101.15 102.15 m/z 134.30 135.10 136.40 136.65 136.90 137.30 137.90 139.05 140.30 141.30 142,30 m/z 187.55 187.95 190.05 191.15 191.95 192.20 193.45 193.70 196.95 198.55 200.95 m/z 2.00 1.00 3.00 31.00 66.00 27.00 229.00 126.00 2803.00 1048.00 abund. 7.00 1.00 11.00 2.00 9.00 10.00 131.00 116.00 17.00 1410.00 103.00 abund. 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 58.10 59.10 60.00 61.00 62.00 63.00 64.00 65.00 66.00 67.05 m/z 103.15 104.20 105.05 105.70 105.95 106.30 107.15 108.15 109.15 110.05 111.10 m/z 142.55 143.15 144.15 145.20 146.15 148.10 148.30 150.10 150.90 151.05 153.55 m/z 204.05 204.70 207.10 209.25 213.20 213.45 213.70 214.10 218.30 219.05 220.30 m/z 89.00 344.00 9999.00 1267.00 73.00 16.00 3.00 31.00 13.00 207.00 abund. 11.00 1.00 3.00 1.00 1.00 1.00 5.00 14.00 4.00 1.00 9.00 abund. 0.00 2.00 33.00 21.00 2.00 2.00 1.00 1.00 0.00 0.00 0.00 abund. 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 abund. 339 227.30 0.00 229.55 0.00 232.05 0.00 241.45 0.00 242.20 0.00 244.95 0.00 #132: NONANOIC ACID Modified: scaled Entry Number 132 from C:\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 71.599 Mol Formula C9H1802 Mol Weight 158.129 m/z abund. m/z abund. m/z abund. m/z abund. 26.00 136.00 35.10 1.00 46.00 37.00 57.10 6661.00 27.00 2573.00 36.00 10.00 47.00 34.00 58.10 328.00 28.00 647.00 37.00 10.00 48.10 5.00 59.10 377.00 29.00 3481.00 38.00 46.00 49,00 2,00 60.00 9999.00 30.00 132.00 39.00 1464.00 50.00 28.00 61.00 1381.00 31.00 228.00 40.00 268.00 51.00 71.00 62.00 71.00 33.00 4.00 41.00 5367.00 52.00 32.00 63.00 15.00 33.10 1.00 42.00 1415.00 53.00 269.00 64.00 1.00 33.90 4.00 43.00 4961.00 54.05 295.00 65.05 42.00 34.35 1.00 44.00 244.00 55.00 3409.00 65.95 18.00 34.75 3.00 45.00 1298.00 56.10 1316.00 67.10 204.00 m/z, abund. m/z abund. m/z, abund. m/z abund. 68.10 192.00 80.10 14.00 91.15 11.00 102.15 54.00 69.05 1380.00 81.15 183.00 92.10 4.00 103.15 7.00 70.10 800.00 82.15 46.00 93.10 32.00 105.15 4.00 71.10 224.00 83.15 593.00 94.15 23.00 106.10 2.00 73.00 6693.00 84.15 352.00 95,15 27.00 107.15 7.00 74.00 573.00 85.15 90.00 96.15 288.00 108.10 2.00 75.00 53.00 86.15 34.00 97.15 229.00 109.00 1.00 76.00 2.00 87.15 998.00 98.15 827.00 109.20 6.00 77.10 24.00 88.15 77.00 99.15 196.00 110.15 3.00 78.10 14.00 89.10 14.00 100.10 22.00 111.15 42.00 79.15 58.00 90.05 1.00 101.15 474.00 112.15 32.00 m/z abund. m/z abund. m/z abund. m/z abund. 113.05 5.00 124.15 2.00 131.05 8.00 136.50 1.00 115.15 1499.00 124.25 1.00 132.10 1.00 136.65 0.00 116.15 107.00 124.40 0.00 132.40 1.00 136.85 1.00 117.15 12.00 125.15 5.00 133.15 1.00 137.15 1.00 118.00 118.20 119.00 120.10 121.10 122.15 123.15 m/z 143.15 144.30 145.05 146.05 146,15 146.30 147.10 148.35 148.80 149.10 149,30 173.80 174.95 176.15 177.20 178.35 179.95 181.05 181.30 181.90 182.15 183.55 m/z 214.70 215.55 218.05 220.05 220.20 222.70 226.05 228.45 228.95 231.15 231.95 1.00 1.00 2.00 1.00 9.00 23.00 7.00 abund. 7.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 abund. 0.00 1.00 6.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 abund. 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 125.95 126.20 126.50 127.00 127.15 129.15 130.15 m/z 150.00 151.10 152.10 152.30 152.90 154.15 154.55 155.20 155.90 156.15 157.20 m/z 185.30 186.30 187.45 188.05 188.55 188.80 189.20 190.20 191.20 193.20 194.20 m/z 232.70 234,95 235.80 236.20 238.00 239.80 242.35 #133: DECANOIC ACID Modified: scaled 0.00 1.00 0.00 1.00 1.00 1109.00 93.00 abund. 2.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 1.00 0.00 0.00 340 134.05 134.30 134.55 135.10 135.30 135.65 135.95 m/z 158.15 159.25 160.05 160.15 160.30 160.55 160.90 161.35 162.90 163.25 163.80 m/z 195.05 195.45 195.70 195.95 196.20 196.55 197.05 197.70 198.20 198.45 199.45 m/z 0.00 0.00 0.00 1.00 0.00 0.00 1.00 abund. 75.00 21.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 137.35 138.10 139.15 140.05 140.30 141.15 142.20 m/z 164.10 165.30 167.65 167.90 168.25 169.05 169.90 170.15 170.90 171.40 173.40 m/z 202.20 207.80 209.05 209.30 209.55 209.80 210.05 211.05 211.70 212.40 213.70 m/z - 1.00 4.00 9.00 1.00 2.00 34.00 5.00 abund. 1.00 1.00 0.00 0.00 1.00 2.00 1.00 1.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 abund. Entry Number 133 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 78.14 Mol Formula C10H2002 Mol Weight 172.145 m/z abund. m/z 25.10 9.00 37.00 26.00 124.00 38.00 27.00 2574.00 39.00 28.00 585.00 40.00 29.00 3948.00 41.00 30.00 130.00 42.00 31.00 246.00 43.00 33.00 3.00 44.00 33.95 0.00 45.00 35.10 1.00 46.00 36.00 7.00 47.00 m/z abund. m/z 71.10 3634.00 83.15 73.00 7638.00 84.15 74.00 676.00 85.15 75.05 61.00 86.15 75.95 11.00 87.15 77.05 30.00 88.15 78.15 18.00 89,15 79.10 82.00 90.10 80.10 28.00 91.15 81.15 211.00 92.10 82.15 318.00 93.15 m/z abund. m/z 116.15 64.00 127.05 117.10 10.00 129.15 119.00 3.00 130.15 119.75 1.00 131.05 120.40 1.00 132.10 121.10 14.00 132.80 122.15 3.00 133.05 123.10 7.06 133.40 124.10 3.00 133.80 125.10 19.00 135.10 126.15 6.00 136.20 m/z abund. m/z 156.40 1.00 167.55 157.25 7.00 167.80 158.25 4.00 169.05 abund. 9.00 25.00 1537.00 272.00 6036.00 1593.00 6301.00 242.00 1270.00 33.00 31.00 abund. 1235.00 761.00 125.00 58.00 1370.00 118.00 20.00 1.00 15.00 3.00 37.00 abund. 4.00 2427.00 186.00 20.00 3.00 1.00 0.00 1.00 1.00 15.00 27.00 abund. 1.00 1.00 1.00 341 from CADATABASE\hjf.l m/z abund. 47.95 4.00 48.95 4.00 50.00 24.00 51.00 63.00 52.05 25.00 53.00 315.00 54.05 302.00 55.00 4151.00 56.10 1099.00 57.10 4928.00 58.05 256.00 m/z abund. 94.15 31.00 95.15 73.00 96.15 39.00 97.15 340.00 98.15 259.00 99.15 43.00 100.05 11.00 101.15 461.00 102.15 57.00 103.05 8.00 104.15 1.00 m/z abund. 137.25 5.00 138.20 3,00 139.15 5.00 139.90 1.00 140.15 1.00 141.20 1.00 141.55 1.00 141.80 1.00 143.15 416.00 144.20 41.00 145.15 6.00 m/z abund. 179.40 0.00 181.15 2.00 181.90 1.00 59.10 60.00 61.00 62.00 63.05 65.00 66.00 67.05 68.10 69.05 70.10 m/z 105.10 106.05 107.15 108.15 109.15 110.15 111.15 112.15 113.15 114.25 115.15 m/z 146.05 146.30 148.25 148.55 149.05 150.05 152.20 153.20 154.15 155.20 156.15 m/z 201.45 202.45 203.20 abund. 394.00 9999.00 1476.00 74.00 22.00 52.00 29.00 267.00 326.00 1575.00 874.00 abund. 6.00 0.00 28.00 9.00 13.00 275.00 94.00 380.00 89.00 16.00 824.00 abund. 1.00 1.00 1.00 1.00 1.00 1.00 2.00 7.00 3.00 32.00 2.00 abund. 0.00 0.00 0.00 342 159.00 0.00 172.20 145.00 184.90 0.00 205.05 1.00 159.80 0.00 173.25 30.00 188.30 0.00 205.70 0.00 160.30 1.00 174.30 4,00 192.30 0.00 207.40 1.00 161.05 0.00 175.05 1.00 194.30 1.00 210.55 0.00 163.05 1.00 175.90 1.00 194.55 1.00 212.30 0.00 164.05 2.00 176.90 0.00 197.20 0.00 212.80 0.00 166.05 1.00 177,30 0.00 197.95 1.00 215.20 0.00 166.40 0.00 178.30 1.00 198.30 1.00 216.55 0.00 m/z abund. m/z. abund. m/z abund. m/z abund. 217.30 1.00 220.05 2.00 222.20 0.00 232.70 1.00 234.80 0.00 236.55 1.00 242.95 0.00 245.35 0.00 #134: 5-METHYL-2-HEXANONE Modified: scaled Entry Number 134 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 34.57 Mol Formula CT7H140 Mol Weight 114.103 m/z abund. m/z abund. m/z abund. m/z abund. 25.10 1.00 35.80 1.00 47.00 1.00 58.00 4111.00 26.00 81.00 37.00 15.00 48.00 6.00 59.00 1086.00 27.00 925.00 38.00 44.00 48.95 4.00 60.00 40.00 28.00 217.00 39.00 615.00 50.00 28.00 61.00 4.00 29.00 739.00 40.00 93.00 51.00 43.00 62.00 3.00 29.95 24.00 40.95, 1307.00 52.00 16.00 63.05 5.00 31.00 42.00 42.10 369.00 53.00 114.00 64.00 1.00 32.90 1.00 43.00 9999.00 54.05 34.00 65.05 9.00 33.35 0.00 44.00 282.00 55.00 359.00 66.00 3.00 34.00 2.00 45.00 62.00 56.10 320.00 67.05 18.00 35.00 1.00 46.00 1.00 57.05 1415.00 68.00 3.00 m/z abund. m/z abund. m/z abund. m/z abund. 69.00 21.00 79.15 18.00 90.30 0.00 98.15 1.00 70.10 54.00 81.15 406.00 91.10 1.00 99.15 90.00 71.00 790.00 82.15 27.00 92.15 0.00 100,10 5.00 72.10 93.00 83.05 5.00 92.40 0.00 101.05 0.00 73.10 8.00 85.10 163.00 93.15 1.00 102.15 0.00 74.10 1.00 86.15 75.05 1.00 87.15 75.60 0.00 88.00 75.90 0.00 89.15 7710 7.00 89.40 78.10 1.00 89.75 m/z abund. m/z 108.00 0.00 113.15 108.50 0.00 114.15 108.90 0.00 115.15 109.20 0.00 116.15 109.65 0.00 117.25 109.75 0.00 117.60 109.90 0.00 118.00 110.20 0.00 118.25 110.75 0.00 119.00 111.40 0.00 119.75 112.10 1.00 120.00 m/z abund. m/z 137.55 0.00 149.00 138.15 0.00 149.80 139.90 0.00 151.10 140.80 0.00 151.65 141.10 0.00 152.80 143.90 0.00 153.15 144.15 0.00 154.40 145.65 0.00 154.80 147.10 0.00 155.85 147.30 0.00 156.65 147.80 0.00 157.65 m/z abund. m/z 181.05 0.00 192.30 181.65 0.00 193.20 183.05 0.00 193.55 183.65 0.00 196.55 183.90 0.00 198.20 184.80 0.00 200.00 187.05 0.00 203.30 188.20 0.00 204.20 189.55 0.00 207.05 191.30 0.00 208.95 191.80 0.00 210.30 #135: CYCLOHEXANONE Modified: scaled Entry Number 135 from CADATABASE\hjf1 135.00 8.00 0.00 0.00 0.00 0.00 abund. 1.00 178.00 34.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 343 93.90 94,15 95.15 96.00 96.20 97.15 m/z 120.90 121.15 121.50 121.75 122.90 123.15 123.40 125.00 125.40 126.00 126.65 m/z 158.30 159.15 161.30 162.15 163.40 164.30 164.80 165.80 166.40 167.80 168.40 m/z 210.55 210.80 215.20 219.05 219.95 221.80 223.30 225.95 227.95 233.45 234.95 0.00 0.00 18.00 1.00 2.00 12.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103.05 103.40 104.15 104.75 105.45 106.20 m/z 126.90 127.65 127.90 128.20 128.90 129.25 130.25 132.00 132.30 136.20 137.30 m/z 169.05 169.90 170.65 171.05 172.15 173.25 174.65 175.15 176.20 179.65 180.05 m/z 236.55 237.30 239.45 241,95 246.85 248.10 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 39.469 Mol Formula C6H100 Mol Weight 98.072 m/z abund. m/z, 26.00 435.00 37.00 27.00 2457.00 38.00 28.00 1014.00 39.00 29.00 889.00 40.00 29.95 20.00 41.00 31.00 60.00 42.00 32.00 14.00 43.00 33.00 22.00 44.00 34.00 30.00 45.00 34.95 5.00 45.85 36.05 5.00 46.00 m/z abund. m/z 69.00 2723.00 80.15 70.00 1950.00 81.10 71.05 146.00 83.15 72.05 4.00 84.15 73.00 3.00 85.00 74.05 7.00 86.15 75.00 2.00 86.95 76.00 1.00 87.25 77.00 13.00 87.65 78.15 3.00 88.05 T9AS 100.00 88.40 m/z abund. m/z 107.65 0.00 120.75 108.25 0.00 122.25 110.10 0.00 123.25 111.75 0.00 124.75 112.95 0.00 125.10 115.20 0.00 125.90 115.90 0.00 126.25 116.40 0.00 126.65 116.65 0.00 127.40 118.00 0.00 127.65 119.00 0.00 127.95 m/z abund. m/z 151.00 0.00 164.80 154.05 0.00 165.80 154.40 0.00 166.05 155.05 0.00 166.90 abund. 104.00 243.00 2371.00 636.00 3434.00 7793.00 1427.00 100.00 6.00 1.00 0.00 abund. 421.00 36.00 666.00 38.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 344 m/z 47.00 48.00 49.00 50.00 51.00 51.95 53.00 54.05 55.00 56.00 57.00 m/z, 90.00 90.50 90.85 91.65 91.90 92.20 93.15 94.00 94.15 95.10 96.15 m/z 128.40 128.65 131.00 133.30 134.15 134.80 135.05 137.80 138.30 139.05 140.40 m/z 185.55 187.05 187.45 188.20 abund. 2.00 7.00 20.00 126.00 150.00 57.00 272.00 789.00 9999.00 1288.00 140.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 m/z 58.00 59.05 60.00 61.00 62.00 63.00 64.00 65.00 66.00 67.05 68.10 m/z 97.15 98.15 99.15 100.10 101.00 101.75 102.00 103.15 103.50 106.90 107.40 m/z 141.10 142.10 144.15 145.15 145.35 146.05 146.30 147.05 148.15 149.40 149.90 m/z 205.20 205.70 205.95 213.05 abund. 11.00 0.00 2.00 15,00 25.00 31.00 5.00 39.00 18.00 69.00 80.00 abund. 185.00 2908.00 213.00 13.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 155.90 0.00 170.15 160.40 0.00 171.05 160.80 0.00 175.90 161.30 0.00 176.15 162.15 0.00 178.15 164.15 0.00 178.80 164.40 0.00 184.65 #136: 2-METHYLCYCLOHEXANONE Modified: scaled Entry Number 136 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 43.049 Mol Formula C7H120 Mol Weight 112.088 m/z abund. m/z 25.95 503.00 37.00 27.00 3724.00 37.95 28.00 2149.00 39.00 29.00 1904.00 39.95 29.95 51.00 41.00 31.00 38.00 42.00 32.80 6.00 43.00 33.00 9.00 44.00 33.95 10.00 45.00 34.75 1.00 46.00 36.05 2.00 46.35 m/z abund, m/z 69.00 5452.00 80.15 70.00 1104.00 81.10 71.05 148.00 82.10 72.05 8.00 83.15 73.00 4.00 84.10 74.00 10.00 85.10 75.05 4.00 86.05 76.00 2.00 87.00 77.00 54.00 87.40 78.15 26.00 87.80 79.15 368.00 88.40 m/z abund. m/z 109.15 1.00 122.20 110.10 10.00 123.00 112.10 3863.00 123.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 75.00 248.00 3540.00 1008.00 8869.00 5577.00 2286.00 53.00 21.00 3.00 0.00 abund. 26.00 63.00 18.00 1228.00 2306.00 134.00 8.00 1.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 345 190.55 193.20 194.30 195.20 196.95 197.55 199.55 m/z 47.00 47.75 49.00 49.95 51.00 52.00 53.00 54.10 55.00 56.10 57.00 89.05 89.90 90.40 91.00 92.15 93.10 94.10 95.15 97.10 98.15 99.15 n/z 129.00 129.15 129.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 1.00 1.00 17.00 170.00 262.00 109.00 644.00 411.00 7505.00 6429.00 578.00 abund. 1.00 1.00 0.00 11.00 2.00 15.00 254.00 34,00 711.00 45.00 3.00 abund. 0.00 0.00 0.00 214.20 219.05 220.05 221.95 232.55 233.80 248.45 m/z 58.00 59.05 60.05 61.00 61.95 62.95 63.95 65.00 66.00 67.05 68.05 m/z 100.00 101.25 101.65 102.80 103.40 103.65 105.50 105.75 106.05 107.15 108.10 137.05 139.35 141.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 404.00 13.00 3.00 14.00 27.00 48.00 8.00 92.00 52.00 1272.00 9999.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 abund. 0.00 0.00 0.00 113.10 114.10 115.20 117.40 117.65 119.00 120.25 121.90 m/z 153.30 155.35 155.65 157.90 158.15 159.65 160.40 161.70 162.90 169.00 170.40 329.00 19.00 1.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 123.70 124.90 125.15 125.40 126.15 126.90 127.65 127.95 m/z 171.10 173.90 176.40 181.15 181.40 182.65 185.05 188.70 193.05 199.70 201.20 #137: 1,2-EPOXYOCTANE Modified: scaled Entry Number 137 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 44.609 Mol Formula C8H160 Mol Weight 128.12 m/z abund. m/z 26.00 266.00 37.00 27.00 4169.00 38.00 28.00 1016.00 38.95 29.00 6826.00 40.00 30.00 273.00 41.00 31.00 1783.00 42.00 32.95 15.00 43.00 34.00 1.00 44.00 34.30 2.00 45.00 35.00 0.00 45.95 36.05 1.00 47.00 m/z abund, m/z, 68.05 2049.00 79.15 69.05 2372.00 81.10 from 1.00 132.90 0.00 133.30 0.00 133.65 0.00 134.40 0.00 135.80 0.00 136.05 0.00 136.40 0.00 136.80 abund. m/z 0.00 207.05 0.00 207.70 0.00 214.05 0.00 215.20 0.00 217.45 0.00 217.95 0.00 219.80 0.00 220.35 0.00 227.30 0.00 229.70 0.00 233.70 C\DATABASE\hjf.1 abund. m/z 28.00 47.75 117.00 48.00 2973.00 49.00 572.00 49.95 9999.00 51.00 5089.00 52.00 4743.00 53.00 686.00 54.00 940.00 55.05 20.00 56.05 2.00 57.05 abund. m/z 133.00 89,65 2116.00 91.10 346 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 1.00 2.00 60.00 133.00 60.00 620.00 1193.00 6095.00 3929.00 2340.00 abund. 0.00 9.00 142.70 143.30 143.70 144.85 148.65 150.55 150.90 151.90 m/z 236.30 237.95 238.55 240.95 242.00 m/z 58.00 59.00 60.05 60.85 61.05 62.05 63.00 63.95 65.00 66.05 67.05 m/z 101.15 102.75 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 abund. 4802.00 535.00 21.00 2.00 2.00 9.00 19,00 5.00 89.00 103.00 1412.00 abund. 4.00 0.00 70.10 2133.00 82.10 71.05 8929.00 83.10 72.10 581.00 84.10 73.05 61.00 85.10 73.95 5.00 86.10 75.00 1.00 87.10 76.05 1.00 87.90 77.00 36.00 88.15 78.10 8.00 88.75 m/z abund. m/z 110.15 18.00 120.00 111.05 4.00 120.95 112.20 5.00 123.20 113.15 18.00 123.75 114.05 1.00 124.10 115.90 0.00 124.50 116.15 0.00 124,90 117.00 0.00 125.20 117.25 0.00 125.90 117.55 0.00 127.15 117.90 0.00 128.00 m/z abund. m/z 159.90 0.00 183.80 164.05 0.00 185.05 164.30 0.00 194.70 165.05 0.00 195.30 166.55 0.00 197.45 166.80 0.00 210.30 171.10 0.00 215.05 181.05 0.00 222.20 182.10 0.00 224.10 183.30 0.00 225.80 183.55 0.00 230.95 #138: 2-HEXANONE Modified: scaled Entry Number 138 from C:\DATABASE\hjfl CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 28.55 Mol Formula C6H120 Mol Weight 100.088 m/z abund. m/z 25.10 4.00 34.95 346.00 234.00 127.00 1211.00 106.00 14.00 0.00 1.00 0.00 abund. 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 11.00 1.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 1.00 347 92.25 93.10 94,25 95.10 96.10 97.10 98.15 99.15 100.10 m/z 128.20 128.95 129.15 130.25 131.90 133.15 134.40 137.15 139.30 140.90 141.20 m/z 238.20 239.95 244.85 245.55 m/z 45.95 1.00 14.00 1.00 190.00 201.00 98.00 33.00 328.00 51.00 abund. 3.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 abund. 1.00 103.25 104.00 104.25 104.80 105.15 106.25 107.20 107.90 109.15 m/z 143.05 144.40 145.05 145.40 146.90 148.80 150.40 157.15 157.90 158.55 159.55 m/z m/z 58.00 0.00 0.00 0.00 0.00 1.00 1.00 2.00 0.00 10.00 abund. 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. abund. 4367.00 26.00 27.00 28.00 29.00 30.00 31.00 32.90 34.10 34.35 34.70 69.00 71.10 72.10 73.00 74.00 74.85 75.10 76.00 77.00 77.70 78.15 m/z 106.70 108.00 108.40 108.90 109.15 109.35 109.65 110.20 111.40 111.75 112.15 m/z 150.40 150.65 151.00 153.65 154,30 154.80 158.55 161.40 161.90 163,05 163.30 m/z 224,95 160.00 1123.00 311.00 1976.00 56.00 46.00 0.00 1.00 0.00 1.00 abund. 3.00 388.00 99.00 5.00 1.00 0.00 1.00 1.00 4.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 36.00 37.00 38.00 38.95 39.95 41.00 42.00 43.00 44.00 45.00 m/z 79.05 80.40 81.05 82.05 82.25 83.10 85.10 86.10 87.05 87.90 88.40 m/z 114.00 115.20 116.15 116.25 116.40 117.90 119.00 120.15 120.50 121.00 123.00 m/z 164.05 165.40 167.80 169.00 169.85 171.80 173.05 176.05 176.40 178.55 180.90 m/z 2.00 21.00 58.00 612.00 83.00 1640.00 451.00 9999.00 215.00 60.00 abund. 3.00 0.00 1.00 1.00 0.00 7.00 583.00 33.00 1.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 348 46.95 49,00 50.00 50.95 52.00 53.00 54.00 54.95 56.05 57.10 m/z 88.65 89.75 90.75 91.20 91.45 92.05 92.25 92.40 92.70 94.90 95.00 m/z 123.25 124.25 124.85 129.00 130.25 133.25 134.80 135.05 135.40 135.65 136.30 m/z 181.20 182.80 185.05 185.40 187.20 187.45 188.70 188.95 191.80 195.95 200.45 m/z 2.00 6.00 38.00 43.00 13.00 72.00 19.00 157.00 66.00 1409.00 abund. 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 59.00 60.05 61.10 61.95 63.00 63.90 65.05 65.95 67.05 67.95 m/z 96.00 96.90 97.15 98.15 100.10 101.10 102.20 103.90 105.15 105.65 106.40 m/z 136.55 136.80 137.30 140.30 140.55 140.80 141.40 143.00 144.50 144,90 147.05 m/z 200.70 201.05 202.80 203.95 205.80 207.20 213.05 214.05 219.95 220.20 220.55 m/z 256.00 14,00 2.00 3.00 3.00 1.00 5.00 2.00 13.00 2.00 abund. 0.00 0.00 1.00 2.00 558.00 47.00 3.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 349 228.05 0.00 228.70 0.00 231.05 0.00 232.95 0.00 238.30 0.00 246.20 0.00 #139: DIHYDRO-2(3H)-FURANONE Modified: scaled Entry Number 139 from C:A\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 48.89 Mol Formula C4H602 Mo! Weight 86.037 Miscellaneous Information Aldrich: gamma-butyrolactone m/z abund. m/z abund. m/z abund. 26.00 1595.00 36.95 226.00 49.00 5.00 27.00 3852.00 38.00 318.00 50.00 2.00 28.00 9999.00 39.00 1123.00 52.10 11.00 29.00 5515.00 40.00 831.00 53.00 81.00 29.95 304.00 41.00 3342.00 53.95 40.00 31.00 269.00 42.00 7858.00 55.00 576.00 32.00 14.00 43.00 458.00 56.00 2103.00 33.00 8.00 44.00 110.00 57.00 505.00 34.00 6.00 45.00 45.00 58.00 19.00 34.75 3.00 46.05 1.00 59.25 6.00 35.95 35.00 47.75 3.00 60.85 2.00 m/z abund. m/z abund. m/z abund. 74,85 2.00 88.10 6.00 101.00 0.00 75.90 1.00 89.40 2.00 101.75 2.00 77.05 2.00 90.15 2.00 103.15 0.00 77.90 3.00 91.25 3.00 103.40 2.00 80.40 1.00 91.75 2.00 106.00 1.00 82.05 2.00 93.15 3.00 106.75 2.00 83.25 7.00 94.20 1.00 107.95 0.00 84.00 3,00 95.25 0.00 110.15 1.00 85.00 519.00 96.15 1.00 112.25 0.00 86.15 1973.00 97.05 2.00 112.90 2.00 87.15 90.00 99.15 1.00 114.75 2.00 m/z abund. m/z abund. m/z abund. 144.90 2.00 219.05 2.00 148.65 1.00 220.20 2.00 m/z, 62.25 65.00 66.75 67.10 68.00 69.00 70.00 71.10 72.75 74.25 74.60 m/z 115.00 119.00 119.95 125.15 128.15 131.00 132.15 134.30 137.40 139.05 142.55 m/z abund. 2.00 2.00 3.00 2.00 6.00 7.00 6.00 0.00 3,00 1.00 2.00 abund. 2.00 4.00 0.00 1.00 1.00 4.00 2.00 1.00 2.00 2.00 1.00 abund. 350 150.15 0.00 151.30 1.00 157.30 1.00 163.90 1.00 169.05 2.00 171.80 1.00 172.05 2.00 189.20 1.00 198.45 2.00 #140: 4-METHYLCYCLOHEXANONE Modified: scaled Entry Number 140 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 44.689 Mol Formula C7H120 Mol Weight 112.088 m/z abund. m/z abund. m/z abund. m/z, abund. 26.00 350.00 39.00 1898.00 51.00 205.00 63.00 29.00 27.00 2487.00 40.00 423.00 52.00 85.00 64.05 4.00 28.00 1612.00 41.00 4804.00 53.00 463.00 65.00 55.00 29.00 1911.00 42.00 2217.00 55.00 9999.00 66.10 28.00 30.00 45.00 43.00 893.00 56.05 4103.00 67.05 315.00 31.00 28.00 44.00 4.00 57.05 1766.00 68.05 519.00 33.00 15.00 45.05 5.00 58.00 104.00 69.05 1114.00 33.85 11.00 46.90 0.00 59.10 2.00 70.10 1425.00 35.95 2.00 48.00 4.00 60.00 1.00 71.05 76.00 36.95 42.00 48.95 13.00 61.00 10.00 72.10 4.00 38.00 142.00 50.00 132.00 62.00 19.00 72.90 1.00 m/z abund. m/z abund. m/z abund. m/z, abund. 73.95 4.00 87.15 1.00 102.40 0.00 112.15 2171.00 75.10 2.00 89.15 1.00 102.65 0.00 113.15 196.00 77.00 31.00 91.15 6.00 103.40 0.00 114.10 11.00 78.10 37.00 92.00 1.00 104.40 0.00 115.15 1.00 79.10 646.00 93.15 18.00 105.15 0.00 118.15 0.00 80.15 46.00 94.15 416.00 106.40 1.00 119.80 0.00 81.15 26.00 95.15 40.00 107.00 0.00 121.00 0.00 83.15 2040.00 97.15 385.00 107.25 0.00 123.50 0.00 84.10 1115.00 98.15 26.00 107.90 1.00 123.75 0.00 85.15 79.00 99.05 0.00 109.15 1.00 125.15 0.00 86.15 3.00 101.20 0.00 110.15 3.00 128.50 0.00 m/z abund. m/z abund. m/z abund, m/z abund. 129.00 0.00 166.05 1.00 351 129.25 0.00 169.05 0.00 131.00 0.00 173.05 1.00 132.55 0.00 191.80 0.00 142.15 0.00 194.05 0.00 143.15 0.00 207.20 0.00 146.15 0.00 210.20 0.00 147.05 0.00 214.05 0.00 153.15 1.00 226.20 1.00 158.65 0.00 162.55 0.00 #141: 3-METHYLCYCLOHEXANOL Modified: scaled Entry Number i41 from CADATABASE\hjf1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 43.49 Mol Formula C7H140 Mol Weight 114.103 m/z abund. m/z abund. m/z abund. m/z abund. 26.00 180.00 38.00 134.00 49.00 9.00 59.95 6.00 27,00 2753.00 39.00 2456.00 50.00 89.00 61.00 6.00 28.00 424.00 40.00 458.00 51.00 196.00 62.00 12.00 29.00 3172.00 41.00 4967.00 52.00 80.00 63.00 31.00 30.00 155.00 42.00 3059.00 53.00 811.00 63.95 8.00 31.00 966.00 43.00 4265.00 54.00 1076.00 65.05 118.00 33.00 7.00 44,00 3125.00 55.10 4214.00 65.95 247.00 33.90 3.00 45.00 501.00 56.10 1032.00 67.10 1492.00 34.80 8.00 46.10 22.00 57.00 5373.00 68.10 1343.00 35.95 4.00 47.10 23.00 58.00 554.00 69.05 823.00 37.00 40.00 48.00 21.00 59.10 140.00 70.10 1186.00 m/z abund. m/z abund. m/z abund. m/z abund. 71.00 9999.00 83.10 110.00 94.25 22.00 103.65 2.00 72.10 584.00 84.10 30.00 95.15 565.00 105.00 1.00 73.10 52.00 85.15 70.00 96.15 3665.00 105.90 1.00 74.00 8.00 86.10 177.00 = 97.15 337.00 107.25 2.00 75.00 4.00 87.10 10.00 98.15 14.00 108.95 1.00 76.00 2.00 88.00 3.00 99.15 172.00 110.15 3.00 TITAS 94.00 89.00 2.00 100.10 13.00 110.90 1.00 78.15 15.00 89.65 3.00 101.15 1.00 111.15 1.00 79.15 315.00 91.15 34.00 102.15 1.00 112.15 32.00 81.15 7170.00 = 92.15 6.00 102.40 1.00 113.15 114.00 82.15 483.00 93.15 38.00 102.75 1.00 114.10 45.00 m/z abund. m/z abund. m/z abund. m/z abund. 115.10 116.50 119.00 124.25 127.15 127.40 128.00 129.15 131.00 135.40 138.40 #142; 2-METHYLCYCLOPENTANONE 5.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 Modified: scaled 142.15 145.05 150.05 154.15 157.80 176.05 179.30 180.90 185.80 187.05 187.30 Entry Number 142 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 33.929 Mol Formula C6H100 Mol Weight 98.072 m/z abund. m/z, 25.10 17.00 36.05 25.95 491.00 37.00 27.00 2446.00 38.00 28.00 2070.00 39.00 29.00 1071.00 40.00 29.95 24.00 41.00 30.95 71.00 42.00 32.00 6.00 43.00 32.95 23.00 44.00 33.95 24.00 45.00 35.10 1.00 46.25 m/z abund. m/z 69.00 2781.00 80.10 70.05 1533.00 81.10 71.05 95.00 83.10 72.00 5.00 84.10 73.05 1.00 85.10 74.05 4.00 87.15 75.00 1.00 87.65 76.05 1.00 87.95 77.05 10.00 89.90 78.10 1.00 90.15 79.10 125.00 90.85 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 abund. 6.00 100.00 233.00 2255.00 630.00 4077.00 9999.00 1486.00 39.00 6.00 1.00 abund. 284.00 34.00 725.00 41.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 352 197.20 209.45 224,95 230.55 from CADATABASE\hjf.1 m/z 46.95 48.00 48.95 49,95 51.00 51.95 53.00 54.00 55.00 56.00 56.95 m/z 91.75 92.00 92.20 92.50 93.15 94.00 95.10 96.15 97.15 98.10 99.15 1.00 1.00 1.00 1.00 abund. 3.00 4.00 22.00 110.00 147.00 61.00 332.00 447.00 5391.00 1889.00 165.00 abund. 0.00 0.00 0.00 0.00 0.00 2.00 3.00 10.00 169.00 2887.00 201.00 m/z 58.05 58.85 59.10 60.00 61.00 61.95 63.00 64.00 65.00 66.00 67.10 m/z 100.10 101.00 101.90 102.65 103.40 104.90 105.00 105.15 105.50 108.00 108.70 abund. 14.00 0.00 1.00 4,00 17.00 22.00 32.00 5.00 42.00 16.00 92.00 abund. 13.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 353 m/z abund. m/z abund. m/z 109.00 0.00 122.90 0.00 135.55 111.15 0.00 125.70 0.00 137.90 113.00 0.00 127.00 0.00 138.90 114.00 0.00 127.40 0.00 143.20 115.00 0.00 127.65 0.00 143.55 116.15 0.00 127.90 0.00 148.80 117.90 0.00 128.90 0.00 149.40 118.15 0.00 129.25 0.00 150.90 119.00 1.00 132.15 0.00 151.15 122.00 0.00 132.30 0.00 151.90 122.25 0.00 133.40 0.00 152.40 m/z abund. m/z abund. m/z 210.80 0.00 212.45 0.00 215.20 0.00 221.55 0.00 #143: HEXANOL Modified: scaled Entry Number 143 from C\DATABASE\hjf1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 37.289 Mol Formula C6H140 Mol Weight 102.103 Miscellaneous Information Aldrich: hexyl aicohol m/z abund. m/z abund. m/z 26.00 162.00 36.95 23.00 47.75 27.00 2266.00 37.95 74,00 48.00 28.00 569.00 39.00 1263.00 49.00 29.00 3145.00 40.05 294.00 50.00 30.05 127.00 41.00 4890.00 51.00 31.00 3325.00 42.00 4636.00 51.95 32.00 26.00 43.00 6428.00 53.00 33.00 38.00 44.00 433.00 54.10 34.00 1.00 45,00 296.00 55.00 34.80 2.00 45.95 18.00 56.10 35.85 1.00 46.95 3.00 57.05 m/z abund. m/z abund. m/z 69.05 2628.00 79.10 6.00 89.15 70.05 222.00 80.00 1.00 91.00 71.05 115.00 81.10 6.00 92.15 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 0.00 1.00 3.00 35.00 54.00 21.00 203.00 279.00 4584.00 9999.00 765.00 abund. 0.00 0.00 0.00 m/z. 157.30 164.05 167.15 169.10 171.15 171.40 171.65 181.00 182.05 193.30 200.70 m/z m/z 58.10 59.00 60.10 61.00 61.95 63.05 63.95 65.05 66.05 67.10 68.05 m/z 98.05 99.20 100.05 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. abund. 30.00 33.00 3,00 3.00 5.00 6.00 2.00 20.00 5.00 85.00 77.00 abund. 1.00 0.00 0.00 72.10 73.10 74.10 75.05 76.15 77.10 77.90 78.10 m/z 109.50 115.50 116.15 117.65 120.00 121.50 124.00 127.00 128.15 128.40 129,75 29.00 88.00 6.00 1.00 0.00 4.00 1.00 1.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82.10 83.10 84.10 85.10 86.10 87.20 87.50 88.25 m/z 139.55 142.90 144.95 148.40 148.65 150.10 150.35 154.05 155.30 156.15 156.55 11.00 84.00 337.00 34.00 2.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 #144: TETRAHYDRO-3-FURANOL Modified: scaled Entry Number 144 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 40.75 Mol Formula C4H802 Mol Weight 88.052 Miscellaneous Information Aldrich: 3-hydroxytetrahydrofuran m/z 25.10 26.60 27.00 28.00 29.00 30.00 31.00 32.00 33.00 34.00 34.10 abund. 6.00 476.00 1759.00 2437.00 5542.00 2890.00 5757.00 1190.00 167.00 3.00 2.00 abund. m/z 34,25 34.60 35.10 36.00 36.95 38.00 39.00 40.00 41.00 42.00 43.00 m/z abund. 1.00 1.00 2.00 11.00 98.00 183.00 1337.00 937.00 1128.00 1220.00 2178.00 abund. 354 93.25 93.90 95.15 95.50 95.75 96.20 97.00 97.20 m/z 161.40 161.80 162.65 164.15 167.30 170.90 175.90 188.30 192.80 193.05 197.80 from C:\DATABASE\hjf.1 m/z 44.00 45.00 46.05 47.00 48.00 48.30 49.00 49.95 51.00 52.00 53.00 m/z 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 1680.00 594.00 15.00 60.00 2.00 2.00 6.00 14.00 10.00 5.00 29.00 abund. 101.10 102.10 103.20 106.65 106.90 107.95 109.00 109.25 m/z 201.95 202.20 207.05 219.05 220.05 224.30 224.95 232.20 234.55 m/z 54.00 55.00 56.05 57.00 58.00 59.00 60.05 60.95 62.00 62.10 62.25 m/z 5.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 11.00 185.00 73.00 9999.00 7517.00 404.00 784.00 86.00 2.00 1.00 1.00 abund. 63.05 63.75 64.50 65.15 66.00 66.85 67.10 68.00 69.00 70.00 71.05 m/z 101.00 102.40 103.40 103.65 103.90 104.90 105.75 106.50 107.00 108.15 108.55 m/z 141.15 143.15 143.30 144.55 144.90 146.85 147.40 147.65 148.05 149.40 149.65 #145: 2-METHYLCYCLOHEXANOL 0.00 1.00 1.00 2.00 0.00 1.00 1.00 14.00 78.00 1450.00 89.00 abund. 2.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 Modified: scaled 72.05 73.05 74.00 74,75 75.30 75.85 76.35 77.20 77.75 78.00 78.65 m/z 109.50 110.25 110.75 111.40 112.20 112.90 114,20 115.25 115.65 116.05 116.65 m/z 150.40 151.05 155.15 155.40 158.65 160.15 162.90 166.30 166.90 169.05 170.40 Entry Number 145 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 42.49 Mol! Formula C7H140 Mol Weight 114.103 6.00 11.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 abund. 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 355 79.15 79.60 80.40 81.95 83.10 83.95 85.05 86.05 87.10 88.15 89.15 m/z, 119.00 121.65 121.95 122.75 123.15 123.50 123.90 124.20 126.15 128.70 129.00 m/z 172.40 173.40 176.40 182.80 184.80 187.95 188.70 188.95 190.30 201.45 201.95 from C:\DATABASE\hjf.1 1.00 0.00 0.00 1.00 1.00 1.00 2.00 18.00 67.00 969.00 47.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90.10 91.00 92.00 93.15 93.40 94,25 95.15 95.90 96.95 98.45 100.00 m/z 129.40 129.50 131.05 131.80 132.10 133.05 133.65 135.60 138.90 139.30 139.80 m/z 202.55 204.55 206.55 207.30 211.95 220.00 240.60 5.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 abund. 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 m/z abund. m/z 25.10 6.00 37.00 26.00 226.00 38.00 27.00 2828.00 39.00 28.00 718.00 40.00 29.00 3844.00 41.00 30.00 340.00 42.00 31.00 1109.00 43.00 32.95 5.00 44.00 33.85 2.00 45.00 35.05 0.00 46.00 35.90 2.00 47.00 m/z abund. m/z 70.10 1347.00 82.15 71.10 4118.00 83.10 72.10 765.00 84.10 73.10 63.00 85.15 73.95 10.00 86.10 75.00 3.00 87.15 76.10 2.00 88.10 77.10 99.00 89.05 78.10 18.00 89.75 79.10 328.00 90.00 81.15 6242.00 91.10 m/z abund. m/z 113.15 65.00 128.95 114.15 428.00 131.00 115.15 32.00 131.80 116.15 4.00 133.05 117.00 3.00 134.75 117.20 1,00 135.65 118.15 5.00 139.40 119.05 2.00 144.65 121.80 0.00 145.05 122.15 1.00 147.05 128.65 1.00 149.90 #146: 2-PENTANONE Modified: scaled Entry Number 146 from CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 18.949 Mol Formula CS5H100 Mol Weight 86.072 abund. n/z 38.00 47.95 137.00 49.00 2426.00 50.00 480.00 50.95 4782.00 52.00 2433.00 53.00 3901.00 54.05 2945.00 55.05 1212.00 56.05 37.00 57.00 24.00 58.00 abund. m/z 418.00 92.20 245.00 93.10 73.00 94.15 584.00 95.15 633.00 96.15 35.00 97.15 1.00 98.10 2.00 99.15 1.00 100.05 2.00 101.10 29.00 102.90 abund. m/z 1.00 151.05 3.00 152.40 1.00 153.80 1.00 164.05 1.00 169.05 0.00 169.90 1.00 170.40 1.00 175.90 1.00 181.05 1.00 200.45 1.00 204.20 C:ADATABASEN\hjf.1 356 abund. 8.00 8.00 93.00 211.00 79,00 770.00 1664.00 3979.00 917.00 9999.00 1660.00 abund. 8.00 29.00 11.00 351.00 3865.00 364.00 14.00 106.00 3.00 1.00 2.00 abund. 1.00 0.00 0.00 0.00 2.00 1,00 1.00 1.00 0.00 1.00 0.00 m/z 59.00 60.10 61.00 62.00 63.05 63.95 65.05 66.05 67.10 68.10 69.05 m/z, 103.15 104.25 106.25 107.15 108.25 109.00 109.30 110.00 110.25 111.30 112.15 m/z, 210.45 219.10 219.95 228.95 234.95 abund. 121.00 9.00 5.00 14.00 31.00 7.00 149.00 260.00 2113.00 5776.00 670.00 abund. 2.00 1.00 0.00 2.00 1.00 1.00 0.00 1.00 1.00 3.00 31.00 abund. 1.00 2.00 0.00 1.00 1.00 m/z 25.95 27.00 28.00 29.00 29.95 31.00 33.30 34.05 34.25 34.45 35.95 69.00 71.05 72.05 73.05 74.10 74.60 75.05 75.30 75.60 76.75 77.00 m/z 110.20 112.20 114.00 114.55 115.30 116.25 116.85 117.75 118.40 120.10 121.20 m/z 155.65 161.90 162.30 166.10 166.80 170.00 170.60 173.30 175.65 175.85 abund. 134.00 1082.00 129.00 224.00 10.00 30.00 0.00 1.00 1.00 2.00 3.00 abund. 7.00 553.00 26.00 2.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 m/z 37.00 37.95 38.95 39.95 40.95 42.00 43.00 44.00 45.00 46.00 47.60 m/z 78.40 79.95 81.05 81.90 82.20 82.95 83.20 84.00 86.10 87.10 88.10 m/z 121.90 122.65 123.10 123.55 123.85 125.15 127.70 128.25 128.40 129.45 130.05 m/z 184.40 185.80 186.30 188.00 190.90 191.70 197.95 203.55 210.55 211.55 abund. 36.00 74.00 488.00 75.00 1000.00 455.00 9999.00 231.00 56.00 1.00 0.00 abund. 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1016.00 61.00 4.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 357 m/z 47.95 49.00 50.00 51.00 52.00 53.00 54.05 55.00 56.00 57.05 57.95 m/z 89.15 89.45 91.50 92.60 93.40 97.25 97.65 100.65 100.90 102.65 103.20 m/z 132.05 132.90 133.60 134.05 134.90 137.85 138.25 138.50 142.30 144.15 145.05 m/z 216.05 219.05 219.90 223.55 224.30 225.80 227.30 234.80 242.20 242.60 abund. 1.00 5.00 18.00 13.00 4.00 35.00 5.00 42.00 5.00 31.00 657.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 m/z 59.00 59.80 60.05 60.95 62.05 62.95 63.85 65.00 66.05 67.10 68.00 m/z 104.75 105.25 105.95 106.60 107.05 107.40 108.00 108.40 108.65 109.05 109.50 m/z 147.15 147.30 149.60 150.05 152.05 152.80 153.40 154.65 154.90 155.15 155.40 m/z 248.85 abund. 24.00 0.00 2.00 4.00 4.00 4.00 1.00 5.00 1.00 14.00 3.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 358 180.05 0.00 214.10 0.00 248.55 0.00 #147: 3-METHYLCYCLOHEXANONE Modified: scaled Entry Number 147 from C:\DATABASE\hjf.] CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 44.13 Mol Formula C7H120 Mol Weight 112.088 m/z abund. m/z abund. m/z abund. 25.10 4.00 38.00 207.00 49,95 101.00 26.00 233.00 39.00 2608.00 51.00 164.00 27.00 2051.00 40.00 692.00 52.00 67.00 28.00 692.00 41.00 5540.00 53.00 397.00 29.00 1107.00 42.00 4493.00 54.05 190.00 30.00 25.00 43.00 1117.00 55.00 4103.00 31.00 26.00 44.00 25.00 56.05 4738.00 33.05 18.00 44,95 7.00 57.05 410.00 34.00 15.00 46.05 1.00 58.00 73.00 35.95 1.00 47.05 3.00 59.05 5.00 37.00 68.00 48.95 14.00 60.05 1.00 m/z abund. m/z abund. m/z, abund. 72.05 4.00 83.15 295.00 93.15 18.00 73.00 2.00 84.10 416.00 94.15 404.00 74.00 6.00 85.10 28.00 95.15 41.00 75.00 3.00 86.05 3.00 97.15 896.00 75.95 1,00 87.00 1.00 98.15 58.00 77.00 30.00 88.25 0.00 99.15 3.00 78.15 31.00 89.00 1.00 102.75 0.00 79.15 576.00 89.75 0.00 103.90 0.00 80.15 40.00 90.10 1.00 104.25 0.00 81.15 47.00 91.15 6.00 105.80 0.00 82.15 24.00 92.10 1.00 106.15 0.00 m/z abund. m/z abund. m/z abund. 118.95 0.00 133.05 0.00 152.80 0.00 121.65 0.00 134.90 0.00 153.15 1.00 124.35 0.00 136.30 0.00 154.40 0.00 124.90 0.00 137.36 0.00 154.65 0.00 126.75 0.00 140.80 0.00 155.05 0.00 127.00 0.00 141.15 0.00 164.15 0.00 129.00 0.00 147.10 0.00 165.05 0.00 129,25 0.00 148.60 0.00 168.30 0.00 129.65 0.00 149.30 0.00 170.55 0.00 m/z 61.00 62.00 63.00 64.00 65.05 66.00 67.10 68.10 69.00 70.05 71.00 m/z 106.90 107.25 108.00 109.20 110.15 112.15 113.15 114.10 115.15 116.50 116.90 m/z 176.40 181.15 193.70 194.95 196.45 196.70 197.05 197.30 198.45 abund. 10.00 22.00 35.00 6.00 62.00 33.00 419.00 976.00 9999.00 916.00 74.00 abund. 0.00 0.00 1.00 1.00 5.00 2344.00 196.00 11.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 359 129.90 0.00 150.00 1.00 173.40 0.60 131.80 0.00 151.20 0.00 176.05 0.00 m/z abund. m/z abund. m/z abund. 207.05 0.00 212.05 0.00 213.80 0.00 217.30 0.00 220.20 0.00 223.05 0.00 225.95 0.00 226.70 0.00 238.55 0.00 #148: DIHYDRO-3-METHYL-2(3H)-FURANONE Modified: scaled Entry Number 148 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 50.659 Mol Formula C5H802 Mol Weight 100.052 Miscellaneous Information Aldrich: alpha-methyl-gamma-butyrolactone m/z 25.10 26.00 27.00 28.00 29.00 29.95 31.00 33.05 33.95 35.00 36.00 m/z 68.00 69.00 70.00 71.00 72.10 72.95 74.05 75.05 abund. 24.00 850.00 3023.00 2785.00 1618.00 96.00 139.00 4.00 17.00 4.00 15.00 abund. 9.00 33.00 31.00 167.00 11.00 31.00 2.00 1.00 m/z 36.95 38.00 39.00 40.00 41.00 42.00 43.00 44.00 44.95 46.00 46.95 m/z 79.40 81.00 82.10 83.10 84.25 85.05 86.05 87.45 abund. 142.00 268.00 2267.00 906.00 9999.00 3886.00 1004.00 86.00 60.00 2.00 1.00 abund. 0.00 3.00 1.00 3.00 0.00 2.00 0.00 0.00 m/z 48.00 48.95 50.00 50.95 52.00 53.00 54.00 55.05 56.10 57.10 58.05 m/z 93.15 93.65 94.50 94.80 96.25 97.00 98.10 99.15 abund. 4.00 28.00 104.00 87.00 33.00 209.00 116.00 1213.00 5562.00 240.00 8.00 abund. 0.00 0.00 0.00 0.00 0.00 1.00 2.00 73.00 199.55 201.20 in/z m/z, 59.05 60.05 60.95 61.95 62.55 63.15 63.90 64.75 66.00 67.00 67.25 103.00 104.45 104.75 105.65 106.40 110.35 111.45 114.65 0.00 0.00 abund. abund. 2.00 3.00 1.00 0.00 0.00 1.00 0.00 1.00 2.00 1.00 1.00 abund. 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77.10 78.25 78.40 116.40 116.75 117.05 120.15 124.75 126.05 126.50 128.40 130.15 132.80 134.30 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88.90 90.65 90.95 m/z 134.55 138.55 138.80 141.15 141.40 143.80 144.55 144.90 146.15 146.85 148.65 #149: 1-NITROHEXANE Modified: scaled Entry Number 149 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 53.009 Mol Formula C6H13NO2 Mol Weight 131.093 m/z abund. m/z, 26.05 194.00 36.95 27.00 2717.00 37.95 28.00 728.00 39.00 29.00 3294.00 40.05 30.00 667.00 41.00 31.00 490.00 42.10 33.00 15.00 43.00 34.00 1.00 44,00 35.10 0.00 45.00 35.35 0.00 46.00 36.05 1.00 46.95 m/z abund. m/z 70.10 150.00 80.10 71.10 40.00 81.15 72.05 42.00 82.15 73.05 25.00 83.15 73,95 12.00 84.10 75.00 33.00 85.10 76.00 1.00 86.10 from 0.00 100.10 0.00 101.10 1.00 102.15 abund. m/z 0.00 150.10 0.00 151.15 0.00 153.05 1.00 153.40 0.00 163.90 0.00 165.65 0.00 169.05 0.00 181.65 0.00 181.95 0.00 182.40 0.00 184.55 CA\DATABASE\hjf.1 abund. m/z 22.00 48.00 71.00 49.00 1477.00 50.00 276.00 51.00 6016.00 52.00 1086.00 53.00 9999.00 54.10 395.00 55.00 576.00 56.05 256.00 57.10 5.00 58.05 abund. n/z 5.00 91.00 29.00 91.50 46.00 92.40 187.00 92.90 78.00 93.15 373.00 94.10 46.00 95.10 360 909.00 83.00 7.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 6.00 5.00 39,00 70.00 31.00 234.00 188.00 4429.00 966.00 1325.00 114.00 abund. 0.00 1.00 0.00 0.00 0.00 2.00 1.00 115.15 115.50 115.95 205.20 206.45 208.05 209.30 214.20 216.05 216.95 222.75 223.55 224.95 m/z 59.00 60.00 61.05 62.00 63.00 64.00 65.00 66.05 67.05 68.10 69.05 m/z 101.10 102.15 103.10 104.30 104.65 106.15 106.65 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 595.00 105,00 41.00 714.00 18.00 5.00 25.00 11.00 154,00 117.00 339.00 abund. 1.00 45.00 2.00 0.00 0.00 0.00 0.00 361 77.05 7.00 87.15 1.00 96.10 15.00 106.90 0.00 77.95 1.00 88.10 83.00 97.15 2.00 110.65 0.00 78.20 0.00 89.10 12.00 98.10 7.00 112.15 18.00 79.10 13.00 90.15 1.00 99.05 3,00 113.15 2.00 m/z abund. m/z abund. m/z abund. m/z abund. 114.15 2.00 130.05 1.00 144.30 0.00 190.70 0.00 115.00 0.00 131.00 0.00 145.15 0.00 207.00 0.00 116.00 0.00 132.10 7.00 147.10 0.00 211.30 0.00 119.00 0.00 132.90 0.00 149.30 0.00 213.45 0.00 120.20 0.00 133.30 1.00 151.05 0.00 217.30 0.00 122.65 0.00 134.05 0.00 154.90 0.00 229,30 0.00 123.50 0.00 139,15 0.00 161.15 0.00 239.45 0.00 125,25 0.00 139.40 0.00 163.90 0.00 243.20 0.00 125.75 0.00 139.80 0.00 173.40 0.00 128.20 0.00 140.05 0.00 176.05 0.00 129.25 0.00 142.05 0.00 186.30 0.00 #150: 5-ETHYL-DIHYDRO-2(3H)-FURANONE Modified: scaled Entry Number 150 from CADATABASE\hjf1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 58.84 Mol Formula C6H1002 Mol Weight 114.067 in/z abund. m/z abund. m/z abund. m/z abund. 25.10 8.00 35.00 1.00 46.00 0.00 55.05 1277.00 25.95 549.00 36.00 3.00 46.95 0.00 56.00 2554.00 27.00 2606.00 37.00 48.00 47.35 0.00 57.00 2788.00 28.00 2907.00 38.00 114.00 47.60 0.00 58.00 231.00 29.00 7958.00 39.00 1000.00 48.00 2.00 59.10 235.00 30.00 323.00 40.00 200.00 48.95 9.00 59.95 40.00 31.00 247.00 41.00 1069.00 50.00 49.00 60.95 9.00 32.90 3.00 42.00 2233.00 51.00 57.00 62.00 9.00 33.65 0.00 43.00 297.00 52.05 23.00 62.95 11.00 34.00 4.00 44.00 38.00 53.00 131.00 64.05 2.00 34,75 0.00 45.00 40.00 54.05 80.00 65.00 11.00 m/z abund. m/z abund. m/z abund. m/z, abund. 66.00 4.00 76.00 0.00 80.05 0.00 90.00 0.00 67.05 44,00 76.10 0.00 81.05 3.00 90.20 0.00 68.05 17.00 76.30 0.00 82.05 2.00 90.65 0.00 69.00 25.00 76.75 0.00 83.00 9.00 91.25 0.00 70.10 1177.00 77.05 0.00 85.00 9999.00 91.65 0.00 T7110 83.00 77.90 0.00 86.10 1035.00 92.20 0.00 72.05 73.05 73.95 75.35 75.50 98.05 98.15 99.10 100.05 100.65 100.90 101.45 105.15 106.05 107.05 108.65 147.20 151.05 151.30 151.55 157.65 158.70 160.05 163.30 164.10 164.90 169.10 63.00 11.00 1.00 0.00 0.00 abund. 1.00 1.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78.15 78.75 79.05 79.40 79.75 m/z 110.00 110.25 110.90 111.30 112.15 113.15 114.10 115.15 116.15 117.50 117.75 m/z 171.55 175.80 179.80 180.30 181.80 182.55 183.65 185.25 185.40 185.55 191.45 0.00 0.00 1.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 2.00 71.00 155.00 39.00 3.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 #151: 1-METHYLCYCLOPENTANOL Modified: scaled Entry Number CAS Melting Point Boiling Point 151 000000-00-0 Retention Index Mol Formula Mol Weight m/z 25.10 26.00 27.00 28.00 29.00 abund. 12.00 236.00 1533.00 497.00 1630.00 -300 -300 30,339 C6H120 100.088 m/z 36.95 38.00 39.00 40.00 41.00 abund. 47.00 125.00 1438.00 240.00 2061.00 362 87.10 88.10 88.90 89.15 89.40 m/z 119.75 122.00 122.75 123.65 124.75 125.00 125.50 125.90 126.40 128.75 129.00 m/z 192.80 200.30 202.70 204.55 204.80 207.15 207.55 207.80 209.95 210.20 211.30 from CADATABASE\hjf.1 m/z 47.85 49,00 50.00 51.00 52.00 76.00 4.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 4.00 16.00 106.00 160.00 57.00 93.20 93.90 95.10 96.10 97.15 m/z 132.40 134.40 135.05 137.40 138.40 139.90 141.35 144.05 144.40 146.55 146.90 m/z 215.45 217.45 220.00 221.45 224.05 233.30 243.45 244,20 m/z 59.00 60.00 61.00 62.00 63.00 1.00 0.00 34.00 3.00 14.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 453.00 25.00 9.00 14.00 25.00 363 30.10 74.00 42.00 432.00 53.00 369.00 31.00 411.00 43.00 9117.00 54.00 128.00 33.00 7.00 44.00 276.00 55.00 867.00 34.10 3.00 45.00 426.00 56.05 140.00 34.90 1.00 46.00 10.00 57.00 1926.00 36.00 3.00 46.95 20.00 58.00 7058.00 m/z abund. m/z abund. m/z, abund. 71.00 9999.00 82.15 99.00 95.00 1.00 72,05 710.00 83.15 258.00 96.40 1.00 73.00 44.00 85.15 1368.00 97.00 3.00 74.00 8.00 86.15 75.00 98.00 1.00 74.95 3.00 87.15 6.00 99.15 4.00 76.10 1.00 87.80 0.00 100.10 171.00 7715 44.00 88.90 1.00 101.00 13.00 78.15 12.00 91.15 1.00 102.15 2.00 T9.A5 88.00 91.90 1.00 102.90 1.00 80.00 9.00 93.20 0.00 103.65 0.00 81.15 75.00 94.00 1.00 106.90 1.00 m/z abund. m/z abund. m/z abund. 135.05 1.00 176.15 1.00 136.90 1.00 180.15 1.00 139.90 1.00 185.15 1.00 142.90 1.00 185.40 1.00 149.15 1.00 185.95 1.00 151.05 1.00 194.05 1.00 154.15 1.00 219.05 1.00 154.40 1.00 159.05 1.00 169.05 0.00 173.80 1.00 #152: DIN YDRO-2-METHYL-3(2H)-FURANONE Modified: scaled Entry Number 152 from CA\DATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 31.76 Mol Formula CS5H802 Mol Weight 100.052 Miscellaneous Information Aldrich: 2-methyitetrahydrofuran-3-one m/z abund. m/z abund. m/z abund. 26.00 894.00 38.95 184.00 50.00 39.00 27.00 2147.00 40.00 43.00 50.95 26.00 64.05 65.00 66.05 67.00 68.10 69.00 m/z 110.40 111.15 114.25 115.00 117.20 118.40 119.00 121.15 124.90 133.15 134.05 m/z m/z 60.85 61.05 5.00 95.00 33.00 1314.00 73,00 29,00 abund. 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 abund. abund. 1.00 3.00 364 28.00 4874.00 41.00 185.00 52.00 29.00 3341.00 42.00 852.00 53.00 30.00 105.00 43.00 9999.00 54.00 31.00 339.00 44,00 2211.00 55.00 33.00 2.00 45.00 1916.00 56.00 35.00 27.00 45.95 42.00 57.00 35.85 5.00 47.00 4.00 58.00 37.00 48.00 47.90 2.00 58.95 37.95 65.00 49.00 13.00 60.00 m/z abund. m/z abund. m/z 71.10 17.00 82.10 0.00 94.05 72.05 3207.00 83.05 2.00 94.65 73.10 140.00 84.05 2.00 95.20 74.10 9.00 85.05 37.00 96.10 74.85 0.00 86.05 2.00 97.00 76.35 1.00 87.25 1.00 98.05 77.40 0.00 89.15 0.00 100.10 78.15 0.00 89.90 0.00 101.10 78.40 0.00 91.15 0.00 102.10 79.25 1.00 91.90 1.00 103.15 81.00 1.00 93.00 1.00 103.65 m/z abund. m/z abund. m/z 119.00 1.00 131.00 2.00 150.90 120.50 0.00 131.80 0.00 155.30 121.65 0.00 132.30 0.00 156.80 122.85 0.00 134.90 0.00 163.05 125.00 0.00 137.85 1.00 163.40 125.90 0.00 139.15 0.00 163.65 127.00 0.00 141.05 0.00 164.05 128.65 0.00 141.55 0.00 166.40 129.40 0.00 142.15 0.00 168.30 129.75 0.00 145.80 0.00 168.55 130.00 0.00 147.05 0.00 169.05 m/z abund. m/z abund. m/z 219.05 0.00 232.95 0.00 #153: 2-HEPTANONE Modified: scaled Entry Number 153 from CADATABASE\hjf.l CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 37.299 Mol Formula C7H140 Mol Weight 114.103 12.00 69.00 50.00 208.00 204.00 216.00 147.00 7.00 2.00 abund. 0.00 0.00 1.00 4.00 0.00 9.00 1692.00 91.00 8.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 62.05 62.85 63.95 64.75 65.05 67.05 68.00 69.00 70.05 m/z 103.90 104.15 105.55 106.75 109.65 110.50 111.00 112.15 113.00 113.75 116.00 m/z 169.80 170.15 174.15 174.40 175.40 178.30 179.15 182.75 183.55 188.20 195.20 m/z 3.00 1.00 1.00 0.00 1.00 1.00 3.00 27,00 12.00 abund. 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. 365 m/z abund. m/z abund. m/z abund. 26.00 98.00 38.00 44.00 49.00 2.00 27.00 1084.00 39.00 611.00 50.00 22.00 28.00 183.00 40.00 98.00 51.00 35.00 29,00 975.00 41.00 1046.00 51.95 10.00 30.00 32.00 42.10 502.00 53.00 85.00 31.00 46.00 43.00 9999.00 54.05 25.00 33.00 2.00 44,00 273.00 55.00 357.00 34.00 4.00 45.00 62.00 56.05 88.00 35.10 1.00 46.00 2.00 57.10 186.00 35.85 0.00 47.00 0.00 58.00 5676.00 37.00 15.00 48.00 6.00 59.00 1009.00 m/z abund. m/z abund. m/z abund. 72.10 353.00 85.10 208.00 97.15 6,00 73.10 16.00 86.15 37.00 99.15 187.00 74.00 2.00 87.15 2.00 100.10 12.00 75.25 0.00 88.00 0.00 101.15 1.00 77.00 4.00 88.25 0.00 104.25 0.00 78.15 1.00 91.05 0.00 105.25 0.00 79.00 5.00 92.40 0.00 105.50 0.00 80.15 1.00 93.00 0.00 107.90 0.00 81.15 29.00 94.20 0.00 109.90 0.00 82.10 3.00 95.15 4.00 112.15 1,00 83.00 3.00 96.10 13.00 114.15 264.00 m/z abund. m/z abund. m/z abund. 148.55 0.00 195.45 0.00 150.05 0.00 195.80 0.00 153.15 0.00 213.95 0.00 153.40 0.00 155.15 0.00 157.05 0.00 157.90 0.00 163.40 0.00 167.55 0.00 181.30 0.00 190.70 0.00 #154: 4-METHYLCYCLOHEXANOL Modified: scaled Entry Number 154 from CADATABASE\hjf.1 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 43.859 Mol Formula C7H140 m/z 60.00 61.00 62.10 63.00 64.00 65.10 66.00 67.10 68.10 69.00 71.10 m/z 115.15 116.15 117.15 119.05 124.40 128.75 129.15 134.55 136.30 140.15 146.80 m/z abund. 37.00 5.00 4.00 5.00 1.00 8.00 3.00 15.00 5.00 13.00 1211.00 abund. 50.00 4.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 abund. Mol Weight 114.103 m/z abund. m/z 26.00 164.00 38.10 27.00 1806.00 39.00 28.00 579.00 40.00 29.00 3221.00 41.00 30.00 240.00 42.00 31.00 745.00 43.00 33.00 5.00 44,00 33.85 2.00 45.00 35.00 4,00 46.00 35.75 2.00 47.00 36.95 22.00 47.95 m/z abund. m/z 71.10 906.00 84.15 72.10 48.00 85.15 73.10 106.00 86.10 74.10 9.00 87.15 74.95 4.00 88.00 77.00 69.00 89.05 78.15 13.00 91.10 T9.AS 247.00 92.15 81.15 4639.00 93.15 82.15 305.00 95.15 83.15 144.00 96.15 m/z abund. m/z 120.00 1.00 167.90 120.40 1.00 169.10 122.95 0.00 176.40 129.40 1.00 176.65 139.40 1.00 186.20 143.15 1.00 186.95 143.40 1.00 188.70 145.15 1.00 203.05 151.10 0.00 207.80 151.40 1.00 220.05 160.15 1.00 231.80 abund. 82.00 1602.00 291.00 4069.00 1194.00 1469.00 1617.00 306.00 14.00 14.00 7.00 abund. 41.00 233.00 168.00 8.00 1.00 1.00 25.00 3.00 37.00 373.00 1927.00 abund. 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 #155: 4-OXO-PENTANOIC ACID Modified: scaled Entry Number 155 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 64.329 366 m/z 49.00 50.00 51.00 52.00 53.00 54.00 55.00 56.10 57.00 58.00 59.00 m/z. 97.15 98.15 99.15 101.50 102.15 102.50 102.90 106.15 107.25 108.00 109.00 m/z from C:\DATABASE\hjf.1 abund. 7.00 74.00 140.00 54.00 530.00 491.00 2737.00 1054.00 9999.00 4388.00 222.00 abund. 177.00 7.00 11.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 abund. m/z 60.00 61.00 62.00 63.00 64.00 65.00 66.10 67.00 68.10 69.05 70.10 m/z 109.95 111.00 112.15 113.15 114.15 115.15 115.90 117.65 117.90 119.05 119.75 m/z abund. 10.00 5.00 11.00 27.00 3.00 101.00 81.00 880.00 816.00 223.00 2401.00 abund. 1.00 2.00 23.00 71.00 30.00 3.00 1.00 1.00 1.00 1.00 1.00 abund. Mol Formula Mol Weight CS5H803 116.046 Miscellaneous Information Aldrich: levulinic acid n/z 25.10 26.00 27.00 28.00 29.00 30.00 31.00 32.00 33.85 34,75 36.00 71.10 72.10 73.00 74.10 75.10 7715 77.95 79.10 79.75 80.15 80.40 116.15 117.00 118.15 119.00 120.00 120.90 122.15 125.05 126.75 128.25 129.25 abund. 43.00 333.00 1027.00 900.00 955.00 70.00 123.00 35.00 7.00 4.00 13.00 abund. 114.00 33.00 491.00 115.00 8.00 6.00 2.00 4.00 2.00 3.00 3.00 abund. 148.00 10.00 7.00 11.00 2.00 3.00 3.00 0.00 2.00 3.00 4.00 m/z 37.00 38.00 39.00 40.00 41.00 42.00 43.00 44.00 45.00 46.00 47.00 m/z 81.10 81.95 83.10 84.00 85.10 85.95 87.15 88.15 89.00 90.25 91.00 m/z, 131.80 134.05 136.30 139.05 141.30 143.05 146.95 148.80 149.05 150.05 151.15 #156: 1,2-EPOXYHEXANE Modified: scaled Entry Number CAS 156 000000-00-0 abund. 28.00 $5.00 201.00 19.00 163.00 584.00 9999.00 461.00 960.00 33.00 22.00 abund. 10.00 10.00 13.00 2.00 3.00 2.00 4.00 5.00 1.00 2.00 5.00 abund. 3.00 2.00 2.00 2.00 2.00 3.00 1.00 2.00 2.00 1.00 3.00 367 m/z 48.00 48.25 49.00 50.00 51.00 52.00 53.00 55.00 56.00 57.00 58.10 m/z 92.75 93.40 94.15 95.15 96.15 97.00 98.15 99.10 100.05 101.15 102.15 m/z 156.65 158.65 164.40 164.65 165.05 165.30 169.05 181.05 192.70 203.80 213.95 from CADATABASE\hjf.1 abund. 6.00 5.00 11.00 31.00 29.00 15.00 60.00 813.00 2877.00 190.00 17.00 abund. 2.00 3.00 3.00 5.00 3.00 10.00 76.00 103.00 8.00 145.00 7.00 abund. 2.00 2.00 2.00 2.00 2.00 2.00 5.00 3.00 2.00 2.00 2.00 m/z 59.00 59.95 61.00 62.10 63.10 65.00 66.00 67.00 68.10 69.00 70.00 m/z 103.00 103.25 103.65 105.15 108.25 109.00 109.30 111.00 112.15 113.90 115.15 m/z 224.80 225.05 abund. 3.00 49.00 126.00 3.00 4.00 6.00 3.00 7.00 12.00 7.00 54.00 abund. 3.00 1.00 2.00 7.00 3.00 3.00 2.00 3.00 4.00 2.00 3.00 abund. 2.00 2.00 Melting Point Boiling Point Retention Index Mol Formula Mol Weight -300 -300 27.149 C6H120 100.088 Miscellaneous Information (hexyl oxirane) m/z 26.00 27.00 28.00 29.00 29.95 30.95 32.00 33.00 35.50 36.10 37.00 m/z 73.00 74.10 76.00 T7A5 78.15 79.00 80.25 81.15 82.15 83.00 83.95 m/z 143.40 143.90 145.05 146.15 147.15 148.65 150.05 154.90 157.65 167.15 170.30 #157: 1-OCTANOL abund. 383.00 4510.00 1035.00 6066.00 318.00 2527.00 12.00 19.00 4.00 5.00 75.00 abund. 46,00 6.00 4.00 9.00 2.00 21.00 6.00 45.00: 31.00 15.00 26.00 abund. 2.00 2.00 2.00 0.00 3,00 2.00 4.00 2.00 2.00 2.00 3.00 Modified: scaled m/z 38.00 39.00 40.00 41.00 42.00 43.00 44.00 45.00 46.10 47.00 49.00 m/z 85.15 86.15 88.05 89.00 91.25 92.25 95.15 95.50 95.90 96.40 97.00 m/z 176.05 218.95 abund. 224.00 3131.00 666.00 8269.00 9382.00 2670.00 529.00 518.00 12.00 4.00 19.00 abund. 501.00 45.00 2.00 2.00 5.00 2.00 3.00 3.00 1.00 2.00 5.00 abund. 3.00 4.00 368 m/z 50.00 51.00 52.00 53.00 54.10 55.00 56.05 57.00 58.00 59.00 60.00 m/z 98.05 99.15 100.05 101.00 104.90 105.15 105.50 106.30 109.15 110.15 111.00 m/z abund. 89.00 118.00 43.00 519.00 238.00 4775.00 528.00 1504.00 4626.00 272.00 14.00 abund. 1.00 40.00 10.00 4.00 3.00 2.00 3.00 0.00 2.00 4.00 4.00 abund. m/z 61.25 62.00 63.10 63.95 64.95 66.00 67.00 68.10 69.05 71.05 72.10 m/z 112.15 112.90 113.40 114.15 121.15 121.50 125.25 126.00 127.65 131.80 135.80 abund. 4.00 17.00 12.00 8.00 65.00 20.00 513.00 279.00 290.00 9999.00 502.00 abund. 3.00 2.00 2.00 5.00 2.00 2.00 2.00 2.00 2.00 3.00 2.00 abund. Entry Number 157 CAS 000000-00-0 Melting Point -300 Boiling Point -300 Retention Index 52.82 Mol Formula C8H180 Mol Weight 130.134 m/z abund. m/z 26.00 170.00 39.00 27.00 2791.00 40.05 28.00 672.00 41.00 29.00 4821.00 42.00 30.00 161.00 43.00 31.00 3062.00 44.00 32.00 60.00 45.00 33.00 18.00 46.00 35.25 3.00 47.10 36.10 1.00 48.00 36.95 13.00 50.00 m/z abund. m/z 73.10 165.00 84.15 74.00 2.00 85.15 75.25 1.00 85.95 76.00 1.00 87.15 T7A5 23.00 88.25 78.00 8.00 89.40 79.10 37.00 91.00 79.95 7.00 92.00 81.10 82.00 93.15 82.15 699.00 93.40 83.15 2660.00 93.90 m/z abund. m/z 129.15 4.00 204.70 131.90 2.00 219.05 133.15 2.00 224.05 135.15 3.00 224,95 137.05 2.00 147,05 3.00 150.80 2.00 164.15 2.00 181.05 2.00 188.80 2.00 194.80 3.00 abund. 1633.00 375.00 8711.00 5748.00 7225.00 568.00 371.00 18.00 3.00 5.00 26.00 abund. 3191.00 214.00 6.00 5.00 3.00 2.00 6.00 4,00 6.00 6.00 6.00 abund. 2.00 1.00 2.00 2.00 369 from C:\DATABASE\hjf.1 m/z abund. 51.00 72.00 52.00 37.00 52.95 350.00 54.05 486.00 55.00 7840.00 56.05 9999.00 57.05 3224.00 58.10 165.00 59.00 35.00 60.10 9.00 60.90 1.00 m/z abund. 95.15 22.00 96.10 7.00 97.15 221.00 98.15 24.00 99.15 4.00 100.10 17.00 101.00 1.00 102.40 2.00 103.65 2.00 107.15 0.00 108.00 3.00 nv/z abund. 62.00 63.00 63.90 65.00 66.00 67.05 68.05 69.05 70.10 71.10 72.05 m/z 108.75 110.25 111.15 112.15 113.15 114.25 117.00 117.25 125.30 128.00 128.25 m/z abund. 3.00 7.00 3.00 42.00 25.00 490.00 1435.00 5083.00 5158.00 641.00 42.00 abund. 2.00 10.00 10.00 72.00 8.00 4.00 2.00 2.00 0.00 2.00 2.00 abund.