MassBank Record: OUF00454

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S-Benzyl-L-Cysteine; GC-EI-TOF; MS; n TMS; RT:977.246 sec
Mass Spectrum
Chemical Structure
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ACCESSION: OUF00454
RECORD_TITLE: S-Benzyl-L-Cysteine; GC-EI-TOF; MS; n TMS; RT:977.246 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$NAME: S-Benzyl-L-Cysteine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H13NO2S CH$EXACT_MASS: 211.06670 CH$SMILES: OC(=O)C(N)CSCc(c1)cccc1 CH$IUPAC: InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) CH$LINK: CAS 3054-01-1 CH$LINK: CHEMSPIDER 190915 CH$LINK: PUBCHEM 220175 CH$LINK: INCHIKEY GHBAYRBVXCRIHT-UHFFFAOYSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 2604.246 AC$CHROMATOGRAPHY: RETENTION_TIME 977.246 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0006-9313000000-9aa6ffce86d3bd05a39d PK$NUM_PEAK: 148 PK$PEAK: m/z int. rel.int. 86 4 4 89 21 21 90 18 18 91 999 999 92 89 89 93 2 2 94 1 1 100 40 40 101 6 6 102 1 1 103 18 18 104 3 3 105 11 11 106 5 5 109 4 4 112 2 2 113 2 2 114 8 8 115 2 2 116 7 7 117 10 10 118 23 23 119 3 3 121 8 8 125 4 4 129 6 6 130 14 14 131 10 10 132 14 14 133 10 10 135 12 12 137 8 8 141 2 2 145 7 7 146 5 5 147 65 65 148 4 4 149 9 9 151 3 3 152 1 1 156 2 2 160 2 2 164 6 6 165 2 2 166 1 1 170 3 3 171 1 1 172 11 11 173 1 1 174 1 1 176 6 6 178 6 6 179 4 4 181 5 5 182 3 3 183 1 1 188 3 3 190 10 10 191 6 6 193 1 1 201 1 1 202 1 1 204 24 24 206 12 12 210 3 3 215 3 3 216 2 2 217 6 6 219 3 3 220 3 3 221 1 1 231 2 2 232 4 4 233 1 1 236 3 3 238 1 1 239 2 2 253 3 3 255 1 1 264 5 5 266 5 5 271 2 2 273 4 4 275 2 2 277 2 2 279 1 1 280 9 9 281 3 3 283 4 4 291 5 5 292 4 4 293 6 6 294 1 1 298 2 2 299 2 2 306 3 3 307 3 3 308 128 128 309 79 79 310 22 22 311 5 5 319 5 5 328 106 106 329 62 62 330 30 30 331 1 1 347 6 6 348 1 1 349 4 4 354 6 6 355 5 5 356 2 2 357 1 1 358 1 1 360 1 1 361 1 1 362 1 1 367 2 2 368 1 1 369 3 3 374 1 1 375 4 4 380 1 1 397 2 2 399 1 1 401 5 5 406 4 4 408 1 1 411 2 2 414 2 2 416 2 2 419 1 1 421 2 2 423 5 5 427 1 1 431 2 2 437 6 6 439 8 8 451 3 3 457 3 3 459 2 2 472 2 2 475 4 4 480 3 3 481 1 1 487 1 1 494 1 1 497 11 11 //