ACCESSION: MSBNK-Osaka_Univ-OUF01011
RECORD_TITLE: L-Cysteine; GC-EI-QQ; MS; 3 TBDMS; RT:842.58 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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
CH$LINK: KEGG C00097
CH$LINK: KNAPSACK C00001351
CH$LINK: NIKKAJI J9.167G
CH$LINK: PUBCHEM 3397
CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID8022876

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7901A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 2189.167
AC$CHROMATOGRAPHY: RETENTION_TIME 842.58 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C21H52NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 466.30265
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0uk9-5619100000-8cb2558373966174ced3
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  54 2 2
  55 6 6
  56 6 6
  57 34 34
  58 10 10
  59 51 51
  60 6 6
  61 4 4
  69 1 1
  70 3 3
  71 3 3
  73 999 999
  74 94 94
  75 89 89
  76 6 6
  77 5 5
  83 3 3
  84 5 5
  85 11 11
  86 13 13
  87 6 6
  88 3 3
  89 2 2
  90 4 4
  91 21 21
  92 2 2
  93 2 2
  97 2 2
  98 6 6
  99 26 26
  100 172 172
  101 41 41
  102 15 15
  103 39 39
  104 5 5
  105 19 19
  106 2 2
  107 2 2
  112 2 2
  113 4 4
  115 93 93
  116 40 40
  117 17 17
  118 15 15
  119 9 9
  120 2 2
  126 3 3
  128 23 23
  129 19 19
  130 12 12
  131 21 21
  132 77 77
  133 134 134
  134 25 25
  135 15 15
  136 2 2
  140 2 2
  142 49 49
  143 8 8
  144 22 22
  145 11 11
  147 374 374
  148 80 80
  149 84 84
  150 14 14
  151 8 8
  152 1 1
  156 6 6
  157 7 7
  158 14 14
  159 13 13
  160 40 40
  161 10 10
  162 7 7
  163 14 14
  164 4 4
  165 6 6
  168 2 2
  170 2 2
  172 10 10
  173 15 15
  174 34 34
  175 13 13
  176 6 6
  177 2 2
  184 5 5
  185 1 1
  186 3 3
  187 2 2
  188 15 15
  189 27 27
  190 24 24
  191 8 8
  192 4 4
  193 2 2
  200 6 6
  202 18 18
  203 5 5
  204 3 3
  205 3 3
  206 4 4
  207 3 3
  208 1 1
  214 4 4
  215 1 1
  216 7 7
  218 31 31
  219 7 7
  220 4 4
  221 2 2
  222 3 3
  223 3 3
  224 1 1
  230 11 11
  231 4 4
  232 3 3
  234 16 16
  235 3 3
  236 2 2
  242 1 1
  244 5 5
  245 19 19
  246 43 43
  247 24 24
  248 16 16
  249 5 5
  250 2 2
  256 2 2
  258 33 33
  259 8 8
  260 5 5
  261 1 1
  262 1 1
  264 1 1
  265 1 1
  274 53 53
  275 16 16
  276 11 11
  277 2 2
  286 1 1
  288 4 4
  289 2 2
  290 2 2
  300 5 5
  302 769 769
  303 211 211
  304 734 734
  305 195 195
  306 97 97
  307 19 19
  308 5 5
  316 18 18
  317 7 7
  318 3 3
  330 3 3
  332 2 2
  333 2 2
  378 269 269
  379 97 97
  380 55 55
  381 14 14
  382 4 4
  406 314 314
  407 115 115
  408 64 64
  409 16 16
  410 5 5
  411 1 1
  420 5 5
  421 2 2
  422 1 1
  448 13 13
  449 5 5
  450 3 3
//