ACCESSION: MSBNK-Kazusa-KZ000019
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_01453_P000045

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 2258.9
AC$CHROMATOGRAPHY: RETENTION_TIME 1016.16 sec

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

PK$SPLASH: splash10-00or-0950000000-720cd3bef4287e1e3577
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  82 9 9
  83 12 12
  84 25 25
  85 23 23
  86 45 45
  87 27 27
  88 75 75
  89 13 13
  90 12 12
  91 14 14
  92 4 4
  93 6 6
  94 1 1
  95 3 3
  96 5 5
  97 5 5
  98 23 23
  99 10 10
  100 402 402
  101 67 67
  102 40 40
  103 59 59
  104 10 10
  105 16 16
  106 3 3
  107 2 2
  108 1 1
  109 1 1
  110 4 4
  111 2 2
  112 26 26
  113 9 9
  114 91 91
  115 67 67
  116 49 49
  117 37 37
  118 19 19
  119 13 13
  120 5 5
  121 2 2
  122 1 1
  124 1 1
  125 1 1
  126 18 18
  127 11 11
  128 999 999
  129 157 157
  130 92 92
  131 55 55
  132 76 76
  133 73 73
  134 17 17
  135 8 8
  136 2 2
  137 1 1
  138 20 20
  139 4 4
  140 2 2
  141 3 3
  142 6 6
  143 5 5
  144 15 15
  145 6 6
  146 20 20
  147 349 349
  148 106 106
  149 43 43
  150 10 10
  151 4 4
  152 2 2
  153 2 2
  154 2 2
  155 2 2
  156 11 11
  157 5 5
  158 10 10
  159 10 10
  160 180 180
  161 36 36
  162 37 37
  163 17 17
  164 6 6
  165 2 2
  166 1 1
  167 1 1
  168 1 1
  169 1 1
  170 2 2
  171 1 1
  172 18 18
  173 6 6
  174 29 29
  175 9 9
  176 32 32
  177 6 6
  178 5 5
  179 2 2
  180 1 1
  181 1 1
  182 1 1
  183 1 1
  184 1 1
  185 1 1
  186 5 5
  187 2 2
  188 41 41
  189 12 12
  190 18 18
  191 8 8
  192 3 3
  193 1 1
  194 1 1
  195 1 1
  196 1 1
  197 1 1
  198 1 1
  200 6 6
  201 2 2
  202 81 81
  203 34 34
  204 23 23
  205 10 10
  206 7 7
  207 3 3
  208 1 1
  209 1 1
  211 1 1
  212 1 1
  213 2 2
  214 2 2
  215 2 2
  216 44 44
  217 15 15
  218 779 779
  219 190 190
  220 78 78
  221 15 15
  222 5 5
  223 3 3
  224 1 1
  225 1 1
  226 1 1
  227 1 1
  228 2 2
  229 2 2
  230 19 19
  231 6 6
  232 28 28
  233 7 7
  234 9 9
  235 3 3
  236 3 3
  237 1 1
  238 1 1
  239 1 1
  243 1 1
  244 7 7
  245 88 88
  246 26 26
  247 10 10
  248 4 4
  249 6 6
  250 3 3
  251 2 2
  252 1 1
  260 11 11
  261 7 7
  262 10 10
  263 3 3
  264 4 4
  265 1 1
  266 6 6
  267 2 2
  268 1 1
  273 1 1
  274 12 12
  275 4 4
  276 3 3
  277 8 8
  278 157 157
  279 41 41
  280 23 23
  281 5 5
  282 1 1
  287 1 1
  288 11 11
  289 3 3
  290 4 4
  291 47 47
  292 53 53
  293 28 28
  294 10 10
  295 3 3
  296 1 1
  302 3 3
  303 1 1
  304 3 3
  305 1 1
  307 1 1
  308 1 1
  317 1 1
  340 1 1
  341 1 1
  357 1 1
  358 1 1
  392 1 1
  393 2 2
  394 1 1
  395 1 1
  405 1 1
  406 1 1
  494 1 1
  495 2 2
  497 1 1
//