ACCESSION: MSBNK-Osaka_Univ-OUF00272
RECORD_TITLE: Hypotaurine; GC-EI-TOF; MS; n TMS; RT:600.711 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 16668
CH$LINK: CHEMSPIDER 96959
CH$LINK: KEGG C00519
CH$LINK: PUBCHEM CID:107812
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1598.394
AC$CHROMATOGRAPHY: RETENTION_TIME 600.711 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0f79-0900000000-468e3da761e4d86223b1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  85 14 14
  86 163 163
  87 24 24
  88 11 11
  89 5 5
  90 3 3
  91 7 7
  92 3 3
  93 2 2
  95 1 1
  97 1 1
  98 9 9
  99 11 11
  100 999 999
  101 115 115
  102 57 57
  103 13 13
  104 5 5
  105 6 6
  106 3 3
  107 1 1
  108 1 1
  112 1 1
  113 18 18
  114 165 165
  115 39 39
  116 66 66
  117 26 26
  118 8 8
  119 16 16
  120 4 4
  121 3 3
  122 21 21
  123 2 2
  124 2 2
  128 1 1
  129 9 9
  130 160 160
  131 52 52
  132 31 31
  133 94 94
  134 16 16
  135 19 19
  136 3 3
  137 10 10
  138 2 2
  139 1 1
  142 2 2
  143 1 1
  144 3 3
  145 2 2
  146 32 32
  147 248 248
  148 52 52
  149 28 28
  150 5 5
  151 2 2
  156 2 2
  157 1 1
  158 6 6
  159 2 2
  160 6 6
  161 3 3
  162 1 1
  163 1 1
  164 1 1
  165 1 1
  170 1 1
  172 112 112
  173 22 22
  174 181 181
  175 33 33
  176 50 50
  177 9 9
  178 4 4
  179 1 1
  186 2 2
  187 18 18
  188 832 832
  189 165 165
  190 70 70
  191 9 9
  192 2 2
  194 7 7
  195 1 1
  204 1 1
  205 1 1
  206 1 1
  209 6 6
  210 1 1
  211 1 1
  220 2 2
  221 1 1
  222 4 4
  248 15 15
  249 4 4
  250 2 2
  310 20 20
  311 6 6
  312 4 4
//