ACCESSION: MSBNK-RIKEN-PR010232
RECORD_TITLE: S-Carboxymethyl-L-cysteine; GC-EI-TOF; MS; n TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: S-Carboxymethyl-L-cysteine
CH$NAME: L-Carbocisteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.02523
CH$SMILES: OC(=O)C(N)CSCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 638-23-3
CH$LINK: CHEBI 16163
CH$LINK: KEGG C03727
CH$LINK: NIKKAJI J2.289F
CH$LINK: PUBCHEM 6492
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30110060

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$CHROMATOGRAPHY: RETENTION_INDEX 1822.9
AC$CHROMATOGRAPHY: RETENTION_TIME 479.105 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C{5+3*n}H{9+8*n}NO4SSi{n}
MS$FOCUSED_ION: DERIVATIVE_MASS 179.02523+72.03953*n
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9530000000-8e6125018eb1d194853b
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  60 19 19
  61 31 31
  62 3 3
  63 3 3
  66 6 6
  67 1 1
  69 1 1
  70 17 17
  71 7 7
  72 43 43
  73 999 999
  74 115 115
  75 197 197
  76 22 22
  77 37 37
  78 4 4
  79 9 9
  82 2 2
  83 2 2
  84 6 6
  85 4 4
  86 13 13
  87 14 14
  88 11 11
  89 6 6
  90 3 3
  91 4 4
  92 1 1
  93 2 2
  98 6 6
  99 3 3
  100 197 197
  101 34 34
  102 17 17
  103 18 18
  104 11 11
  105 8 8
  106 1 1
  112 1 1
  113 1 1
  114 10 10
  115 44 44
  116 35 35
  117 23 23
  118 5 5
  119 11 11
  120 2 2
  121 1 1
  128 4 4
  129 7 7
  130 19 19
  131 23 23
  132 21 21
  133 26 26
  134 5 5
  135 3 3
  142 1 1
  143 1 1
  144 6 6
  145 2 2
  146 64 64
  147 161 161
  148 33 33
  149 24 24
  150 3 3
  151 1 1
  156 1 1
  158 3 3
  159 3 3
  160 3 3
  161 4 4
  162 1 1
  163 10 10
  164 1 1
  165 1 1
  172 8 8
  173 2 2
  174 6 6
  175 1 1
  176 1 1
  177 3 3
  179 2 2
  188 10 10
  189 3 3
  190 4 4
  191 2 2
  193 1 1
  200 1 1
  202 1 1
  203 3 3
  204 3 3
  205 2 2
  206 2 2
  207 1 1
  216 11 11
  217 3 3
  218 275 275
  219 54 54
  220 31 31
  221 11 11
  222 3 3
  223 1 1
  231 5 5
  232 12 12
  233 3 3
  234 2 2
  235 68 68
  236 15 15
  237 10 10
  238 2 2
  246 1 1
  262 7 7
  263 2 2
  264 1 1
  277 1 1
  278 63 63
  279 15 15
  280 9 9
  281 1 1
  290 7 7
  291 1 1
  309 5 5
  310 1 1
  311 1 1
  352 1 1
  380 2 2
//