ACCESSION: MSBNK-Osaka_Univ-OUF00303
RECORD_TITLE: L-Cysteine Sulfinic acid; GC-EI-TOF; MS; n TMS; RT:635.296 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$NAME: L-Cysteine Sulfonic acid
CH$NAME: L-Cysteine Sulfinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₇NO₄S
CH$EXACT_MASS: 153.00958
CH$SMILES: N[C@H](C(O)=O)CS(O)=O
CH$IUPAC: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
CH$LINK: CAS 1115-65-7
CH$LINK: CHEBI 16345
CH$LINK: CHEMSPIDER 1266065
CH$LINK: KEGG C00606
CH$LINK: PUBCHEM CID:1549098
CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20862546

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$CHROMATOGRAPHY: RETENTION_INDEX 1673.564
AC$CHROMATOGRAPHY: RETENTION_TIME 635.296 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uy0-0930000000-702fcc20f2a851fa2e6d
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  85 22 22
  86 39 39
  87 24 24
  88 13 13
  89 18 18
  90 11 11
  91 8 8
  92 9 9
  93 11 11
  94 1 1
  95 3 3
  96 3 3
  97 3 3
  98 33 33
  99 19 19
  100 683 683
  101 91 91
  102 49 49
  103 42 42
  104 7 7
  105 14 14
  106 6 6
  107 4 4
  108 5 5
  109 1 1
  110 3 3
  112 4 4
  113 11 11
  114 321 321
  115 999 999
  116 162 162
  117 81 81
  118 15 15
  119 21 21
  120 5 5
  121 5 5
  122 76 76
  123 7 7
  124 6 6
  125 1 1
  126 2 2
  128 17 17
  129 28 28
  130 40 40
  131 70 70
  132 66 66
  133 164 164
  134 35 35
  135 73 73
  136 9 9
  137 635 635
  138 63 63
  139 58 58
  140 5 5
  141 3 3
  142 18 18
  143 8 8
  144 93 93
  145 13 13
  146 31 31
  147 553 553
  148 110 110
  149 83 83
  150 12 12
  151 7 7
  152 1 1
  156 2 2
  157 2 2
  158 11 11
  159 8 8
  160 15 15
  161 6 6
  162 14 14
  163 32 32
  164 5 5
  165 4 4
  166 1 1
  170 1 1
  171 1 1
  172 56 56
  173 21 21
  174 68 68
  175 16 16
  176 8 8
  177 3 3
  178 1 1
  179 1 1
  180 9 9
  181 1 1
  182 1 1
  184 1 1
  185 1 1
  186 2 2
  187 1 1
  188 233 233
  189 65 65
  190 31 31
  191 9 9
  192 3 3
  193 1 1
  194 1 1
  196 4 4
  197 2 2
  198 1 1
  200 7 7
  201 2 2
  202 35 35
  203 13 13
  204 9 9
  205 3 3
  206 1 1
  207 1 1
  208 1 1
  209 8 8
  210 10 10
  211 24 24
  212 5 5
  213 2 2
  214 2 2
  215 1 1
  216 182 182
  217 69 69
  218 98 98
  219 25 25
  220 15 15
  221 6 6
  222 2 2
  223 1 1
  225 1 1
  230 3 3
  231 4 4
  232 470 470
  233 137 137
  234 51 51
  235 11 11
  236 4 4
  237 1 1
  251 2 2
  252 622 622
  253 190 190
  254 97 97
  255 24 24
  256 5 5
  264 6 6
  265 3 3
  266 2 2
  292 5 5
  293 2 2
  294 1 1
  325 1 1
  326 2 2
  327 1 1
  354 1 1
  355 1 1
//