ACCESSION: MSBNK-Osaka_Univ-OUF00301
RECORD_TITLE: L-Cysteic acid; GC-EI-TOF; MS; n TMS; RT:749.340 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$NAME: L-Cysteic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₅S
CH$EXACT_MASS: 169.00449
CH$SMILES: NC(C(O)=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
CH$LINK: CAS 498-40-8
CH$LINK: CHEBI 17285
CH$LINK: CHEMSPIDER 65718
CH$LINK: KEGG C00506
CH$LINK: PUBCHEM CID:72886
CH$LINK: INCHIKEY XVOYSCVBGLVSOL-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7075424

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$CHROMATOGRAPHY: RETENTION_INDEX 1942.577
AC$CHROMATOGRAPHY: RETENTION_TIME 749.340 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0007-0943000000-1d97089dee96ad182e9e
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  85 24 24
  86 35 35
  87 30 30
  88 39 39
  89 19 19
  90 3 3
  91 3 3
  92 3 3
  93 18 18
  94 1 1
  95 6 6
  96 3 3
  97 1 1
  98 20 20
  99 27 27
  100 92 92
  101 31 31
  102 17 17
  103 54 54
  104 7 7
  105 14 14
  106 11 11
  107 2 2
  108 1 1
  110 1 1
  112 4 4
  113 29 29
  114 208 208
  115 61 61
  116 34 34
  117 53 53
  118 9 9
  119 20 20
  120 2 2
  121 2 2
  122 4 4
  123 4 4
  126 3 3
  128 4 4
  129 42 42
  130 112 112
  131 147 147
  132 49 49
  133 191 191
  134 31 31
  135 21 21
  136 2 2
  137 13 13
  138 3 3
  139 3 3
  140 2 2
  141 1 1
  142 69 69
  143 9 9
  144 8 8
  145 6 6
  146 27 27
  147 999 999
  148 170 170
  149 115 115
  150 14 14
  151 7 7
  152 5 5
  153 94 94
  154 8 8
  155 8 8
  156 7 7
  157 3 3
  158 15 15
  159 5 5
  160 3 3
  161 6 6
  162 2 2
  163 3 3
  165 1 1
  170 10 10
  171 4 4
  172 327 327
  173 70 70
  174 36 36
  175 8 8
  176 4 4
  177 8 8
  178 17 17
  179 4 4
  180 3 3
  181 1 1
  185 1 1
  186 10 10
  187 6 6
  188 27 27
  189 14 14
  190 8 8
  191 11 11
  192 4 4
  193 2 2
  196 3 3
  198 1 1
  200 9 9
  201 2 2
  202 9 9
  203 3 3
  204 7 7
  205 6 6
  206 4 4
  207 5 5
  210 1 1
  211 38 38
  212 6 6
  213 4 4
  214 1 1
  215 1 1
  216 107 107
  217 28 28
  218 10 10
  219 2 2
  221 17 17
  222 4 4
  223 2 2
  225 7 7
  226 2 2
  227 55 55
  228 9 9
  229 5 5
  230 4 4
  231 2 2
  232 2 2
  240 5 5
  241 779 779
  242 214 214
  243 122 122
  244 27 27
  245 6 6
  246 17 17
  247 7 7
  248 1 1
  249 1 1
  252 38 38
  253 12 12
  254 5 5
  255 4 4
  256 1 1
  260 37 37
  261 17 17
  262 8 8
  263 1 1
  264 1 1
  266 3 3
  267 1 1
  268 35 35
  269 10 10
  270 4 4
  271 1 1
  274 1 1
  276 1 1
  280 12 12
  281 5 5
  282 2 2
  283 1 1
  288 16 16
  289 10 10
  290 7 7
  291 3 3
  293 1 1
  299 5 5
  300 3 3
  301 1 1
  303 1 1
  304 34 34
  305 22 22
  306 8 8
  307 2 2
  308 1 1
  313 1 1
  314 2 2
  315 86 86
  316 53 53
  317 23 23
  318 8 8
  319 1 1
  324 16 16
  325 9 9
  326 8 8
  327 3 3
  339 17 17
  340 446 446
  341 287 287
  342 131 131
  343 48 48
  344 12 12
  345 3 3
  354 11 11
  355 7 7
  356 2 2
  357 1 1
  378 3 3
  379 3 3
  413 5 5
  414 52 52
  415 54 54
  416 34 34
  417 15 15
  418 4 4
  419 1 1
  441 4 4
  442 36 36
  443 29 29
  444 14 14
  445 4 4
  446 1 1
//