ACCESSION: MSBNK-RIKEN-PR010063
RECORD_TITLE: L-Methionine sulfone; GC-EI-TOF; MS; 2 TMS; BP:128
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$NAME: L-Methionine sulfone
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.04088
CH$SMILES: NC(CCS(C)(=O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 7314-32-1
CH$LINK: NIKKAJI J212.308H
CH$LINK: INCHIKEY UCUNFLYVYCGDHP-BYPYZUCNSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1825.4
AC$CHROMATOGRAPHY: RETENTION_TIME 447.598 sec

MS$FOCUSED_ION: BASE_PEAK 128
MS$FOCUSED_ION: DERIVATIVE_FORM C11H27NO4SSi2
MS$FOCUSED_ION: DERIVATIVE_MASS 325.11993
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00b9-7930000000-bf8359c3bdba1ca22a19
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  60 25 25
  61 35 35
  62 4 4
  63 15 15
  64 8 8
  65 6 6
  66 8 8
  67 2 2
  69 1 1
  70 14 14
  71 8 8
  72 31 31
  73 846 846
  74 87 87
  75 150 150
  76 15 15
  77 31 31
  78 2 2
  79 15 15
  80 4 4
  81 2 2
  82 5 5
  83 12 12
  84 10 10
  85 11 11
  86 16 16
  87 7 7
  88 3 3
  89 3 3
  91 2 2
  92 1 1
  93 2 2
  94 1 1
  95 1 1
  96 4 4
  97 2 2
  98 15 15
  99 5 5
  100 55 55
  101 10 10
  102 8 8
  103 12 12
  104 2 2
  105 3 3
  106 1 1
  107 1 1
  108 1 1
  110 2 2
  111 1 1
  112 14 14
  113 3 3
  114 27 27
  115 13 13
  116 5 5
  117 12 12
  118 3 3
  119 3 3
  120 1 1
  121 2 2
  122 4 4
  123 1 1
  126 7 7
  127 3 3
  128 999 999
  129 133 133
  130 75 75
  131 20 20
  132 13 13
  133 28 28
  134 5 5
  135 3 3
  136 4 4
  137 37 37
  138 4 4
  139 4 4
  140 2 2
  141 5 5
  142 2 2
  143 1 1
  144 4 4
  145 1 1
  146 2 2
  147 92 92
  148 16 16
  149 10 10
  150 1 1
  151 1 1
  152 2 2
  153 1 1
  156 5 5
  157 3 3
  158 6 6
  159 2 2
  160 1 1
  161 1 1
  163 1 1
  172 1 1
  173 3 3
  174 2 2
  175 1 1
  176 1 1
  186 1 1
  192 4 4
  196 5 5
  202 118 118
  203 24 24
  204 11 11
  205 1 1
  206 1 1
  207 1 1
  208 311 311
  209 44 44
  210 28 28
  211 7 7
  212 1 1
  218 14 14
  219 2 2
  220 3 3
  230 1 1
  282 4 4
  283 1 1
  310 2 2
  325 1 1
//