ACCESSION: MSBNK-RIKEN-PR010175
RECORD_TITLE: L-Homocystine; 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$NAME: L-Homocystine
CH$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$LINK: CAS 626-72-2
CH$LINK: NIKKAJI J232.193I
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$CHROMATOGRAPHY: RETENTION_INDEX 2514.3
AC$CHROMATOGRAPHY: RETENTION_TIME 606.301 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C20H48N2O4S2Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 556.21326
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00b9-7920000000-fd6a3cfd57d16bc49983
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  60 21 21
  61 19 19
  62 2 2
  63 2 2
  64 1 1
  66 4 4
  67 1 1
  69 1 1
  70 8 8
  71 5 5
  72 22 22
  73 999 999
  74 99 99
  75 103 103
  76 10 10
  77 26 26
  78 2 2
  79 6 6
  82 3 3
  83 2 2
  84 9 9
  85 7 7
  86 13 13
  87 9 9
  88 58 58
  89 6 6
  90 8 8
  91 11 11
  92 2 2
  93 1 1
  96 2 2
  97 1 1
  98 10 10
  99 3 3
  100 108 108
  101 16 16
  102 10 10
  103 27 27
  104 3 3
  105 14 14
  106 1 1
  107 1 1
  110 1 1
  112 9 9
  113 2 2
  114 37 37
  115 19 19
  116 6 6
  117 10 10
  118 11 11
  119 9 9
  120 2 2
  121 1 1
  122 1 1
  126 6 6
  127 1 1
  128 733 733
  129 106 106
  130 44 44
  131 18 18
  132 20 20
  133 26 26
  134 5 5
  135 3 3
  141 1 1
  142 1 1
  143 1 1
  144 3 3
  145 1 1
  146 9 9
  147 97 97
  148 17 17
  149 11 11
  150 1 1
  156 2 2
  157 1 1
  158 2 2
  159 2 2
  160 228 228
  161 57 57
  162 44 44
  163 7 7
  164 2 2
  165 1 1
  172 7 7
  173 1 1
  174 5 5
  175 1 1
  176 1 1
  188 12 12
  189 2 2
  190 4 4
  191 2 2
  192 1 1
  193 1 1
  194 3 3
  198 1 1
  202 18 18
  203 5 5
  204 2 2
  205 1 1
  206 3 3
  207 1 1
  216 2 2
  218 80 80
  219 19 19
  220 8 8
  221 2 2
  222 3 3
  223 1 1
  230 1 1
  232 1 1
  234 4 4
  235 1 1
  236 1 1
  244 1 1
  246 2 2
  248 1 1
  262 2 2
  274 1 1
  277 6 6
  278 166 166
  279 45 45
  280 24 24
  281 5 5
  282 1 1
  291 5 5
  292 1 1
  311 1 1
  312 14 14
  313 3 3
  314 2 2
  336 1 1
  338 1 1
  351 1 1
  439 1 1
  556 1 1
//