ACCESSION: MSBNK-RIKEN-PR010118
RECORD_TITLE: DL-Homocysteine; 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$NAME: DL-Homocysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₂S
CH$EXACT_MASS: 135.03540
CH$SMILES: SCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
CH$LINK: CAS 454-29-5
CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1656.6
AC$CHROMATOGRAPHY: RETENTION_TIME 408.148 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H33NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 351.15398
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9730000000-952f5d413ee77e474820
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  60 15 15
  61 13 13
  62 1 1
  63 2 2
  66 4 4
  67 1 1
  69 1 1
  70 10 10
  71 6 6
  72 22 22
  73 999 999
  74 89 89
  75 84 84
  76 8 8
  77 22 22
  78 1 1
  79 3 3
  82 2 2
  83 7 7
  84 5 5
  85 6 6
  86 10 10
  87 5 5
  88 2 2
  89 1 1
  90 6 6
  91 15 15
  92 2 2
  93 3 3
  96 2 2
  97 2 2
  98 10 10
  99 3 3
  100 93 93
  101 21 21
  102 11 11
  103 10 10
  104 2 2
  105 4 4
  106 1 1
  110 1 1
  112 10 10
  113 3 3
  114 33 33
  115 12 12
  116 4 4
  117 10 10
  118 6 6
  119 96 96
  120 10 10
  121 8 8
  126 7 7
  127 3 3
  128 418 418
  129 62 62
  130 29 29
  131 15 15
  132 13 13
  133 26 26
  134 4 4
  135 3 3
  140 1 1
  142 1 1
  144 3 3
  145 1 1
  146 5 5
  147 93 93
  148 16 16
  149 12 12
  150 1 1
  156 1 1
  157 1 1
  158 2 2
  159 1 1
  160 4 4
  161 2 2
  162 6 6
  163 5 5
  164 1 1
  165 1 1
  172 7 7
  173 4 4
  174 5 5
  175 1 1
  176 1 1
  179 1 1
  186 1 1
  188 3 3
  189 2 2
  190 1 1
  191 1 1
  200 2 2
  202 24 24
  203 7 7
  204 3 3
  205 1 1
  216 1 1
  218 21 21
  219 44 44
  220 9 9
  221 4 4
  230 7 7
  231 2 2
  232 7 7
  233 1 1
  234 230 230
  235 50 50
  236 30 30
  237 4 4
  238 1 1
  245 4 4
  246 5 5
  261 9 9
  262 2 2
  263 1 1
  308 9 9
  309 3 3
  310 2 2
  336 1 1
  351 14 14
  352 4 4
  353 2 2
//