ACCESSION: MSBNK-Osaka_Univ-OUF00091
RECORD_TITLE: Acetylsalicylic acid; GC-EI-TOF; MS; n TMS; RT:556.862 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Acetylsalicylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: CC(=O)Oc(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
CH$LINK: CAS 50-78-2
CH$LINK: CHEBI 15365 13719
CH$LINK: CHEMSPIDER 2157
CH$LINK: KEGG C01405 D00109
CH$LINK: PUBCHEM CID:2244
CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020108

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1508.355
AC$CHROMATOGRAPHY: RETENTION_TIME 556.862 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-014l-2960000000-ffcb8d28ab7e460b0da8
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  85 43 43
  86 5 5
  87 19 19
  88 6 6
  89 73 73
  90 45 45
  91 396 396
  92 107 107
  93 29 29
  94 4 4
  95 30 30
  96 8 8
  97 14 14
  98 3 3
  99 5 5
  100 1 1
  101 9 9
  102 9 9
  103 59 59
  104 17 17
  105 84 84
  106 13 13
  107 16 16
  108 4 4
  109 10 10
  111 7 7
  112 2 2
  113 3 3
  114 1 1
  115 72 72
  116 12 12
  117 22 22
  118 16 16
  119 39 39
  120 41 41
  121 39 39
  122 5 5
  123 19 19
  124 2 2
  125 2 2
  126 38 38
  127 4 4
  128 2 2
  129 11 11
  130 1 1
  131 42 42
  132 9 9
  133 151 151
  134 29 29
  135 479 479
  136 71 71
  137 43 43
  138 6 6
  139 2 2
  141 1 1
  143 3 3
  144 1 1
  145 12 12
  146 3 3
  147 120 120
  148 25 25
  149 296 296
  150 51 51
  151 90 90
  152 13 13
  153 15 15
  154 1 1
  155 1 1
  157 1 1
  159 31 31
  160 5 5
  161 11 11
  162 4 4
  163 16 16
  164 8 8
  165 12 12
  166 8 8
  167 3 3
  171 1 1
  173 1 1
  174 1 1
  175 59 59
  176 12 12
  177 29 29
  178 5 5
  179 79 79
  180 14 14
  181 44 44
  182 9 9
  183 4 4
  184 1 1
  185 1 1
  189 2 2
  191 7 7
  192 3 3
  193 128 128
  194 53 53
  195 38 38
  196 7 7
  197 2 2
  205 1 1
  206 1 1
  207 7 7
  208 2 2
  209 223 223
  210 59 59
  211 33 33
  212 6 6
  213 2 2
  215 1 1
  219 1 1
  221 9 9
  222 3 3
  223 3 3
  224 1 1
  225 11 11
  226 3 3
  227 2 2
  230 1 1
  231 1 1
  232 1 1
  233 43 43
  234 15 15
  235 8 8
  236 2 2
  237 1 1
  239 1 1
  240 1 1
  247 2 2
  248 1 1
  249 60 60
  250 26 26
  251 19 19
  252 4 4
  253 2 2
  257 1 1
  258 1 1
  259 1 1
  260 1 1
  262 1 1
  263 1 1
  264 1 1
  265 22 22
  266 15 15
  267 999 999
  268 249 249
  269 100 100
  270 19 19
  271 3 3
  281 1 1
  472 1 1
//