ACCESSION: MSBNK-RIKEN-PR010027
RECORD_TITLE: Hypotaurine; 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$NAME: Hypotaurine
CH$NAME: 2-Aminoethanesulfinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂H₇NO₂S
CH$EXACT_MASS: 109.01975
CH$SMILES: NCCS(O)=O
CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
CH$LINK: CAS 300-84-5
CH$LINK: CHEBI 16668
CH$LINK: KEGG C00519
CH$LINK: NIKKAJI J11.604A
CH$LINK: PUBCHEM 3802
CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075380

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$CHROMATOGRAPHY: RETENTION_INDEX 1598.1
AC$CHROMATOGRAPHY: RETENTION_TIME 396.365 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H31NO2SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 325.13833
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fki-5900000000-0569fb6d8502d22d2b7e
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  60 20 20
  61 15 15
  62 3 3
  63 1 1
  64 11 11
  66 4 4
  70 14 14
  71 8 8
  72 25 25
  73 999 999
  74 96 96
  75 88 88
  76 8 8
  77 18 18
  78 2 2
  79 8 8
  83 1 1
  84 4 4
  85 6 6
  86 82 82
  87 11 11
  88 5 5
  89 2 2
  90 1 1
  91 3 3
  92 1 1
  93 1 1
  98 4 4
  99 5 5
  100 629 629
  101 72 72
  102 33 33
  103 6 6
  104 2 2
  105 2 2
  106 1 1
  113 9 9
  114 107 107
  115 22 22
  116 35 35
  117 13 13
  118 3 3
  119 7 7
  120 1 1
  121 1 1
  122 10 10
  123 1 1
  124 1 1
  129 4 4
  130 86 86
  131 28 28
  132 16 16
  133 52 52
  134 8 8
  135 10 10
  136 1 1
  137 5 5
  138 1 1
  142 1 1
  144 1 1
  145 1 1
  146 19 19
  147 156 156
  148 28 28
  149 16 16
  150 2 2
  151 1 1
  156 1 1
  158 3 3
  159 1 1
  160 3 3
  161 1 1
  172 65 65
  173 12 12
  174 98 98
  175 17 17
  176 32 32
  177 5 5
  178 2 2
  187 10 10
  188 509 509
  189 103 103
  190 44 44
  191 5 5
  192 1 1
  194 2 2
  209 4 4
  220 1 1
  222 2 2
  248 11 11
  249 2 2
  250 1 1
  310 18 18
  311 5 5
  312 3 3
//