ACCESSION: MSBNK-Osaka_Univ-OUF00454
RECORD_TITLE: S-Benzyl-L-Cysteine; GC-EI-TOF; MS; n TMS; RT:977.246 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$NAME: S-Benzyl-L-Cysteine
CH$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$LINK: PUBCHEM CID:220175
CH$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
//