ACCESSION: MSBNK-RIKEN-PR010119
RECORD_TITLE: DL-Homocystine; GC-EI-TOF; MS; 3 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$NAME: DL-Homocystine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₆N₂O₄S₂
CH$EXACT_MASS: 268.05515
CH$SMILES: OC(=O)C(N)CCSSCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
CH$LINK: CAS 870-93-9
CH$LINK: INCHIKEY ZTVZLYBCZNMWCF-WDSKDSINSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 2516
AC$CHROMATOGRAPHY: RETENTION_TIME 571.564 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C17H40N2O4S2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 484.17373
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00b9-6920000000-0f8b181eb70f604204f6
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  60 18 18
  61 16 16
  62 1 1
  63 1 1
  64 1 1
  66 3 3
  67 1 1
  69 1 1
  70 7 7
  71 5 5
  72 20 20
  73 999 999
  74 94 94
  75 93 93
  76 9 9
  77 21 21
  78 2 2
  79 4 4
  82 3 3
  83 2 2
  84 7 7
  85 7 7
  86 13 13
  87 6 6
  88 68 68
  89 6 6
  90 9 9
  91 11 11
  92 2 2
  93 3 3
  95 1 1
  96 1 1
  97 2 2
  98 10 10
  99 3 3
  100 115 115
  101 17 17
  102 10 10
  103 22 22
  104 3 3
  105 15 15
  106 1 1
  107 1 1
  110 1 1
  112 10 10
  113 2 2
  114 40 40
  115 19 19
  116 6 6
  117 10 10
  118 11 11
  119 12 12
  120 2 2
  121 1 1
  122 1 1
  126 7 7
  127 2 2
  128 874 874
  129 120 120
  130 47 47
  131 18 18
  132 20 20
  133 26 26
  134 5 5
  135 3 3
  141 1 1
  142 1 1
  144 3 3
  145 1 1
  146 10 10
  147 98 98
  148 17 17
  149 12 12
  150 1 1
  151 1 1
  156 2 2
  157 1 1
  158 3 3
  159 2 2
  160 291 291
  161 72 72
  162 60 60
  163 9 9
  164 3 3
  165 1 1
  172 7 7
  173 2 2
  174 5 5
  175 1 1
  176 1 1
  186 1 1
  188 15 15
  189 3 3
  190 5 5
  191 2 2
  192 1 1
  193 1 1
  194 3 3
  198 1 1
  202 22 22
  203 6 6
  204 3 3
  205 1 1
  206 5 5
  207 1 1
  212 1 1
  216 2 2
  217 1 1
  218 100 100
  219 24 24
  220 10 10
  221 3 3
  222 4 4
  223 2 2
  229 1 1
  230 1 1
  232 1 1
  234 5 5
  235 1 1
  236 1 1
  244 2 2
  245 1 1
  246 3 3
  247 1 1
  248 1 1
  260 1 1
  261 1 1
  262 2 2
  274 2 2
  277 7 7
  278 213 213
  279 57 57
  280 32 32
  281 6 6
  282 1 1
  291 7 7
  292 1 1
  312 18 18
  313 4 4
  314 3 3
  336 1 1
  338 2 2
  351 2 2
  439 1 1
  556 1 1
//