ACCESSION: MSBNK-Kazusa-KZ000034
RECORD_TITLE: Hypotaurine; GC-EI-TOF; MS; 3 TMS; BP:100
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01521_P000093

CH$NAME: Hypotaurine
CH$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: KEGG C00519
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1668.7
AC$CHROMATOGRAPHY: RETENTION_TIME 776.244 sec

MS$FOCUSED_ION: BASE_PEAK 100
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udr-0900000000-6d1ec3a7649c0e7a704b
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 3 3
  84 16 16
  85 18 18
  86 177 177
  87 27 27
  88 12 12
  89 6 6
  90 3 3
  91 8 8
  92 3 3
  93 3 3
  95 1 1
  97 1 1
  98 11 11
  99 14 14
  100 999 999
  101 130 130
  102 63 63
  103 16 16
  104 6 6
  105 7 7
  106 3 3
  107 1 1
  108 2 2
  111 1 1
  112 1 1
  113 25 25
  114 182 182
  115 44 44
  116 63 63
  117 29 29
  118 9 9
  119 17 17
  120 4 4
  121 3 3
  122 28 28
  123 3 3
  124 2 2
  128 2 2
  129 10 10
  130 208 208
  131 61 61
  132 35 35
  133 106 106
  134 17 17
  135 19 19
  136 2 2
  137 17 17
  138 3 3
  139 2 2
  140 1 1
  142 2 2
  143 1 1
  144 3 3
  145 2 2
  146 31 31
  147 273 273
  148 49 49
  149 30 30
  150 4 4
  151 2 2
  156 2 2
  157 1 1
  158 7 7
  159 2 2
  160 7 7
  161 2 2
  162 1 1
  163 1 1
  164 1 1
  165 1 1
  170 1 1
  172 99 99
  173 19 19
  174 143 143
  175 26 26
  176 41 41
  177 7 7
  178 2 2
  179 1 1
  186 1 1
  187 13 13
  188 640 640
  189 131 131
  190 58 58
  191 8 8
  192 1 1
  194 8 8
  195 1 1
  196 1 1
  204 2 2
  205 1 1
  206 1 1
  209 7 7
  210 1 1
  211 1 1
  220 2 2
  221 1 1
  222 5 5
  223 1 1
  248 17 17
  249 4 4
  250 2 2
  309 1 1
  310 20 20
  311 5 5
  312 3 3
//