ACCESSION: MSBNK-Kazusa-KZ000116
RECORD_TITLE: DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05436_P000044

CH$NAME: Cystathionine
CH$NAME: DL-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$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS 535-34-2
CH$LINK: KEGG C00542
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50861587

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 1014.76 sec

MS$FOCUSED_ION: BASE_PEAK 128
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00or-0970000000-b8197a2707f047251eaf
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 5 5
  84 6 6
  85 11 11
  86 25 25
  87 12 12
  88 54 54
  89 5 5
  90 5 5
  91 7 7
  92 1 1
  93 2 2
  95 1 1
  96 2 2
  97 2 2
  98 14 14
  99 6 6
  100 304 304
  101 52 52
  102 29 29
  103 35 35
  104 5 5
  105 11 11
  106 1 1
  107 1 1
  110 2 2
  112 17 17
  113 5 5
  114 70 70
  115 47 47
  116 31 31
  117 26 26
  118 11 11
  119 9 9
  120 2 2
  121 1 1
  126 14 14
  127 9 9
  128 999 999
  129 160 160
  130 79 79
  131 40 40
  132 57 57
  133 59 59
  134 13 13
  135 6 6
  136 1 1
  138 23 23
  139 3 3
  140 1 1
  141 2 2
  142 5 5
  143 3 3
  144 11 11
  145 4 4
  146 17 17
  147 304 304
  148 102 102
  149 40 40
  150 9 9
  151 2 2
  152 1 1
  154 1 1
  155 1 1
  156 12 12
  157 3 3
  158 9 9
  159 9 9
  160 203 203
  161 40 40
  162 42 42
  163 17 17
  164 5 5
  165 2 2
  170 1 1
  171 1 1
  172 18 18
  173 5 5
  174 31 31
  175 9 9
  176 41 41
  177 7 7
  178 4 4
  179 1 1
  185 1 1
  186 5 5
  187 2 2
  188 42 42
  189 13 13
  190 17 17
  191 6 6
  192 2 2
  193 1 1
  200 4 4
  201 2 2
  202 82 82
  203 32 32
  204 22 22
  205 9 9
  206 6 6
  207 2 2
  208 1 1
  213 1 1
  214 2 2
  215 1 1
  216 55 55
  217 17 17
  218 989 989
  219 255 255
  220 108 108
  221 20 20
  222 6 6
  223 3 3
  224 1 1
  225 1 1
  228 3 3
  229 2 2
  230 27 27
  231 8 8
  232 37 37
  233 9 9
  234 11 11
  235 3 3
  236 3 3
  237 1 1
  244 10 10
  245 145 145
  246 39 39
  247 16 16
  248 5 5
  249 7 7
  250 4 4
  251 1 1
  260 14 14
  261 8 8
  262 14 14
  263 4 4
  264 4 4
  265 1 1
  266 8 8
  267 1 1
  268 1 1
  274 15 15
  275 5 5
  276 3 3
  277 4 4
  278 222 222
  279 61 61
  280 35 35
  281 7 7
  282 2 2
  288 18 18
  289 6 6
  290 4 4
  291 77 77
  292 88 88
  293 47 47
  294 17 17
  295 5 5
  296 1 1
  302 5 5
  303 2 2
  304 5 5
  305 2 2
  306 1 1
  317 1 1
  318 1 1
  377 1 1
  393 4 4
  394 1 1
  395 1 1
  405 2 2
  495 3 3
  496 1 1
//