ACCESSION: MSBNK-RIKEN-PR010026
RECORD_TITLE: L(+)-Cystathionine; GC-EI-TOF; MS; 4 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$NAME: Cystathionine
CH$NAME: L(+)-Cystathionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.06743
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
CH$LINK: CAS 535-34-2
CH$LINK: CHEBI 17755
CH$LINK: KEGG C00542
CH$LINK: NIKKAJI J410.855H
CH$LINK: PUBCHEM 3823
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID20971384

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$CHROMATOGRAPHY: RETENTION_INDEX 2196
AC$CHROMATOGRAPHY: RETENTION_TIME 519.952 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C19H46N2O4SSi4
MS$FOCUSED_ION: DERIVATIVE_MASS 510.22553
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00fr-8950000000-640b4294e37e5a01048d
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  60 13 13
  61 15 15
  62 1 1
  63 2 2
  66 4 4
  67 1 1
  69 1 1
  70 17 17
  71 5 5
  72 22 22
  73 999 999
  74 101 101
  75 93 93
  76 9 9
  77 28 28
  78 2 2
  79 5 5
  82 2 2
  83 5 5
  84 7 7
  85 8 8
  86 16 16
  87 9 9
  88 33 33
  89 4 4
  90 4 4
  91 5 5
  92 1 1
  93 2 2
  95 1 1
  96 1 1
  97 1 1
  98 8 8
  99 4 4
  100 179 179
  101 29 29
  102 16 16
  103 17 17
  104 3 3
  105 5 5
  110 1 1
  112 12 12
  113 3 3
  114 39 39
  115 29 29
  116 20 20
  117 17 17
  118 6 6
  119 5 5
  120 1 1
  126 8 8
  127 5 5
  128 558 558
  129 83 83
  130 38 38
  131 18 18
  132 25 25
  133 26 26
  134 6 6
  135 2 2
  138 15 15
  139 2 2
  140 1 1
  141 1 1
  142 2 2
  143 1 1
  144 6 6
  145 2 2
  146 8 8
  147 132 132
  148 39 39
  149 16 16
  150 3 3
  151 1 1
  155 1 1
  156 5 5
  157 1 1
  158 4 4
  159 3 3
  160 79 79
  161 16 16
  162 18 18
  163 7 7
  164 2 2
  165 1 1
  172 7 7
  173 2 2
  174 12 12
  175 3 3
  176 21 21
  177 3 3
  178 1 1
  186 2 2
  187 1 1
  188 19 19
  189 5 5
  190 7 7
  191 2 2
  192 1 1
  200 2 2
  202 42 42
  203 16 16
  204 12 12
  205 5 5
  206 3 3
  207 1 1
  214 1 1
  216 25 25
  217 6 6
  218 388 388
  219 96 96
  220 38 38
  221 7 7
  222 1 1
  223 1 1
  228 1 1
  230 10 10
  231 3 3
  232 13 13
  233 3 3
  234 3 3
  235 1 1
  236 1 1
  244 3 3
  245 63 63
  246 17 17
  247 6 6
  248 1 1
  249 2 2
  250 1 1
  260 5 5
  261 3 3
  262 5 5
  263 1 1
  264 1 1
  266 3 3
  274 6 6
  275 2 2
  276 1 1
  277 1 1
  278 89 89
  279 24 24
  280 13 13
  281 2 2
  288 7 7
  289 2 2
  290 1 1
  291 34 34
  292 34 34
  293 18 18
  294 6 6
  295 2 2
  302 1 1
  304 1 1
  393 1 1
  495 1 1
  510 3 3
  511 1 1
//