ACCESSION: MSBNK-Osaka_Univ-OUF00470
RECORD_TITLE: Taurine; GC-EI-TOF; MS; n TMS; RT:631.412 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$NAME: Taurine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂H₇NO₃S
CH$EXACT_MASS: 125.01466
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS 107-35-7
CH$LINK: CHEBI 15891 32970 507393
CH$LINK: CHEMSPIDER 1091
CH$LINK: KEGG C00245 D00047
CH$LINK: PUBCHEM CID:1123
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021304

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$CHROMATOGRAPHY: RETENTION_INDEX 1665.112
AC$CHROMATOGRAPHY: RETENTION_TIME 631.412 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0032-0901000000-f7cf5a7ef7741fe71454
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 27 27
  86 263 263
  87 40 40
  88 20 20
  89 11 11
  90 4 4
  91 1 1
  92 5 5
  93 41 41
  94 5 5
  95 21 21
  96 1 1
  97 2 2
  98 15 15
  99 18 18
  100 505 505
  101 71 71
  102 51 51
  103 29 29
  104 8 8
  105 10 10
  106 3 3
  107 1 1
  108 3 3
  110 1 1
  111 1 1
  112 1 1
  113 32 32
  114 116 116
  115 63 63
  116 51 51
  117 55 55
  118 12 12
  119 33 33
  120 5 5
  121 3 3
  122 11 11
  123 8 8
  124 1 1
  125 1 1
  127 1 1
  128 2 2
  129 15 15
  130 260 260
  131 127 127
  132 48 48
  133 345 345
  134 52 52
  135 34 34
  136 3 3
  137 6 6
  138 1 1
  142 3 3
  143 2 2
  144 5 5
  145 4 4
  146 34 34
  147 999 999
  148 163 163
  149 94 94
  150 11 11
  151 7 7
  152 6 6
  153 15 15
  154 2 2
  155 1 1
  156 4 4
  158 16 16
  159 3 3
  160 90 90
  161 19 19
  162 7 7
  164 1 1
  165 4 4
  170 1 1
  171 2 2
  172 99 99
  173 23 23
  174 378 378
  175 72 72
  176 35 35
  177 6 6
  178 1 1
  180 2 2
  184 1 1
  186 2 2
  187 6 6
  188 196 196
  189 41 41
  190 18 18
  191 4 4
  194 1 1
  195 2 2
  196 11 11
  197 2 2
  198 1 1
  204 5 5
  205 2 2
  206 1 1
  210 3 3
  211 22 22
  212 4 4
  213 2 2
  222 1 1
  225 124 124
  226 24 24
  227 18 18
  228 2 2
  238 72 72
  239 14 14
  240 11 11
  241 4 4
  246 1 1
  248 32 32
  249 8 8
  250 3 3
  252 3 3
  253 1 1
  254 10 10
  255 1 1
  315 1 1
  325 23 23
  326 533 533
  327 168 168
  328 106 106
  329 26 26
  330 8 8
//