ACCESSION: MSBNK-Osaka_Univ-OUF00302
RECORD_TITLE: L-Cysteine; GC-EI-TOF; MS; n TMS; RT:874.744 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$NAME: L-Cysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₂S
CH$EXACT_MASS: 121.01975
CH$SMILES: N[C@@H](CS)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
CH$LINK: CAS 52-90-4
CH$LINK: CHEBI 17561 32442 32443 32445 35235
CH$LINK: CHEMSPIDER 5653
CH$LINK: KEGG C00097 D00026
CH$LINK: PUBCHEM CID:5862
CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID8022876

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$CHROMATOGRAPHY: RETENTION_INDEX 2284.061
AC$CHROMATOGRAPHY: RETENTION_TIME 874.744 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kb-0940000000-037a3a34651c3154b3b3
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 50 50
  87 34 34
  88 10 10
  89 12 12
  90 14 14
  91 21 21
  92 2 2
  93 4 4
  97 2 2
  98 18 18
  99 16 16
  100 635 635
  101 103 103
  102 60 60
  103 54 54
  104 7 7
  105 17 17
  106 10 10
  107 4 4
  110 2 2
  112 2 2
  113 9 9
  114 86 86
  115 191 191
  116 140 140
  117 59 59
  118 20 20
  119 12 12
  120 31 31
  121 2 2
  127 1 1
  128 14 14
  129 66 66
  130 72 72
  131 100 100
  132 158 158
  133 96 96
  134 19 19
  135 2 2
  138 1 1
  142 9 9
  144 35 35
  145 15 15
  146 999 999
  147 622 622
  148 312 312
  149 76 76
  150 27 27
  151 3 3
  152 3 3
  156 3 3
  158 14 14
  159 13 13
  160 20 20
  161 11 11
  162 4 4
  163 12 12
  165 1 1
  167 1 1
  169 1 1
  172 36 36
  173 6 6
  174 36 36
  175 4 4
  176 2 2
  178 81 81
  179 22 22
  180 18 18
  181 1 1
  185 3 3
  187 1 1
  188 56 56
  189 12 12
  190 14 14
  191 4 4
  193 2 2
  196 1 1
  198 4 4
  200 2 2
  201 1 1
  202 7 7
  203 23 23
  204 7 7
  205 2 2
  208 5 5
  209 4 4
  215 2 2
  216 85 85
  217 25 25
  218 979 979
  219 215 215
  220 135 135
  221 31 31
  222 15 15
  223 2 2
  224 4 4
  230 4 4
  231 10 10
  232 133 133
  233 32 32
  234 10 10
  235 4 4
  242 1 1
  248 7 7
  249 11 11
  250 13 13
  251 1 1
  252 1 1
  256 1 1
  260 10 10
  261 8 8
  262 1 1
  264 100 100
  265 54 54
  266 189 189
  267 44 44
  268 26 26
  269 3 3
  277 1 1
  286 1 1
  288 12 12
  289 11 11
  290 8 8
  291 9 9
  295 2 2
  296 23 23
  297 68 68
  298 17 17
  299 11 11
  304 1 1
  316 2 2
  320 1 1
  323 3 3
  336 3 3
  338 3 3
  339 4 4
  351 1 1
  354 2 2
  356 2 2
  362 2 2
  365 1 1
  376 2 2
  380 1 1
  393 2 2
  401 2 2
  407 1 1
  410 7 7
  411 65 65
  412 34 34
  413 18 18
  414 5 5
  423 3 3
  440 1 1
  442 1 1
  462 3 3
  484 5 5
  493 2 2
//