MassBank Record: OUF00091

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Acetylsalicylic acid; GC-EI-TOF; MS; n TMS; RT:556.862 sec
Mass Spectrum
Chemical Structure
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ACCESSION: OUF00091
RECORD_TITLE: Acetylsalicylic acid; GC-EI-TOF; MS; n TMS; RT:556.862 sec
DATE: 2016.01.19 (2010.05.20, 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$LINK: PUBCHEM 2244 CH$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 //