ACCESSION: MSBNK-Osaka_Univ-OUF00453
RECORD_TITLE: S-Benzyl-L-Cysteine; GC-EI-TOF; MS; n TMS; RT:771.313 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$CHROMATOGRAPHY: RETENTION_INDEX 1998.277
AC$CHROMATOGRAPHY: RETENTION_TIME 771.313 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014l-5890000000-0b2560ec516d712138aa
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 7 7
  86 28 28
  87 11 11
  88 4 4
  89 41 41
  90 20 20
  91 999 999
  92 100 100
  93 8 8
  94 1 1
  95 1 1
  96 2 2
  97 1 1
  98 8 8
  99 6 6
  100 474 474
  101 63 63
  102 37 37
  103 29 29
  104 7 7
  105 10 10
  106 3 3
  108 1 1
  110 1 1
  112 1 1
  113 3 3
  114 10 10
  115 61 61
  116 87 87
  117 31 31
  118 14 14
  119 9 9
  120 4 4
  121 19 19
  122 7 7
  123 6 6
  124 4 4
  128 33 33
  129 25 25
  130 76 76
  131 48 48
  132 92 92
  133 76 76
  134 15 15
  135 11 11
  136 1 1
  137 9 9
  138 4 4
  142 2 2
  143 2 2
  144 10 10
  145 6 6
  146 62 62
  147 267 267
  148 53 53
  149 53 53
  150 8 8
  151 4 4
  158 7 7
  159 9 9
  160 10 10
  161 6 6
  162 2 2
  163 18 18
  164 6 6
  165 5 5
  166 10 10
  167 1 1
  172 6 6
  173 4 4
  174 11 11
  175 5 5
  176 6 6
  177 2 2
  178 7 7
  179 2 2
  180 2 2
  181 2 2
  188 8 8
  189 4 4
  190 11 11
  191 4 4
  192 2 2
  200 1 1
  202 3 3
  203 15 15
  204 7 7
  205 4 4
  206 2 2
  207 1 1
  216 9 9
  217 7 7
  218 948 948
  219 202 202
  220 91 91
  221 15 15
  222 14 14
  223 7 7
  224 2 2
  232 4 4
  233 17 17
  234 5 5
  235 2 2
  236 1 1
  237 2 2
  238 402 402
  239 97 97
  240 43 43
  241 8 8
  242 2 2
  250 5 5
  251 1 1
  264 1 1
  280 23 23
  281 10 10
  282 3 3
  283 1 1
  311 1 1
  312 34 34
  313 18 18
  314 8 8
  315 2 2
  340 5 5
  341 3 3
  355 7 7
  356 5 5
  357 1 1
//