ACCESSION: MSBNK-RIKEN-PR010117
RECORD_TITLE: Cysteinylglycine; 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$NAME: Cysteinylglycine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₀N₂O₃S
CH$EXACT_MASS: 178.04121
CH$SMILES: OC(=O)CNC(=O)C(N)CS
CH$IUPAC: InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
CH$LINK: CAS 19246-18-5
CH$LINK: INCHIKEY ZUKPVRWZDMRIEO-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID10864877

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$CHROMATOGRAPHY: RETENTION_INDEX 2044.8
AC$CHROMATOGRAPHY: RETENTION_TIME 489.955 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C{5+3*n}H{10+8*n}N2O3SSi{n}
MS$FOCUSED_ION: DERIVATIVE_MASS 178.04121+72.03953*n
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9440000000-ff8b27f3afc92193d83a
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  60 15 15
  61 19 19
  62 2 2
  63 2 2
  66 1 1
  67 2 2
  69 1 1
  70 11 11
  71 7 7
  72 37 37
  73 999 999
  74 110 110
  75 133 133
  76 16 16
  77 28 28
  78 3 3
  79 9 9
  81 4 4
  82 2 2
  83 3 3
  84 6 6
  85 11 11
  86 28 28
  87 8 8
  88 13 13
  89 5 5
  90 6 6
  91 28 28
  92 4 4
  93 5 5
  95 1 1
  97 1 1
  98 8 8
  99 4 4
  100 115 115
  101 39 39
  102 27 27
  103 7 7
  104 4 4
  105 7 7
  106 6 6
  107 1 1
  112 2 2
  113 7 7
  114 15 15
  115 31 31
  116 61 61
  117 17 17
  118 7 7
  119 8 8
  120 2 2
  121 1 1
  125 2 2
  126 1 1
  127 2 2
  128 4 4
  129 11 11
  130 26 26
  131 10 10
  132 79 79
  133 17 17
  134 8 8
  135 2 2
  140 1 1
  141 11 11
  142 9 9
  143 4 4
  144 3 3
  145 2 2
  146 22 22
  147 38 38
  148 40 40
  149 11 11
  150 3 3
  151 1 1
  153 1 1
  154 2 2
  155 5 5
  156 4 4
  157 17 17
  158 34 34
  159 6 6
  160 5 5
  161 1 1
  162 1 1
  163 2 2
  169 1 1
  170 1 1
  171 2 2
  172 5 5
  173 1 1
  174 2 2
  176 3 3
  177 1 1
  183 1 1
  184 1 1
  185 14 14
  186 3 3
  187 2 2
  188 2 2
  189 1 1
  190 1 1
  199 1 1
  201 1 1
  202 1 1
  203 1 1
  204 6 6
  205 1 1
  206 1 1
  215 1 1
  216 1 1
  217 1 1
  218 1 1
  219 3 3
  220 500 500
  221 101 101
  222 72 72
  223 11 11
  224 4 4
  232 5 5
  233 1 1
  247 1 1
  248 1 1
  260 2 2
  262 1 1
  272 1 1
  273 3 3
  274 1 1
  275 73 73
  276 16 16
  277 6 6
  278 1 1
  289 1 1
  290 3 3
  361 1 1
  378 1 1
  379 8 8
  380 2 2
  381 1 1
//