ACCESSION: MSBNK-Kazusa-KZ000076
RECORD_TITLE: Taurine; GC-EI-TOF; MS; 3 TMS; BP:147
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_01677_P000105

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: KEGG C00245
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1768.0
AC$CHROMATOGRAPHY: RETENTION_TIME 821.862 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0032-1901000000-5373a9d32fa1f29b8012
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 5 5
  84 19 19
  85 30 30
  86 275 275
  87 51 51
  88 21 21
  89 14 14
  90 4 4
  91 4 4
  92 4 4
  93 34 34
  94 3 3
  95 15 15
  96 2 2
  97 2 2
  98 15 15
  99 20 20
  100 532 532
  101 81 81
  102 55 55
  103 38 38
  104 9 9
  105 16 16
  106 3 3
  107 3 3
  108 2 2
  109 1 1
  110 1 1
  111 1 1
  112 2 2
  113 39 39
  114 120 120
  115 59 59
  116 52 52
  117 63 63
  118 13 13
  119 36 36
  120 5 5
  121 4 4
  122 7 7
  123 9 9
  124 2 2
  125 1 1
  126 1 1
  127 1 1
  128 3 3
  129 14 14
  130 282 282
  131 139 139
  132 49 49
  133 398 398
  134 59 59
  135 35 35
  136 4 4
  137 5 5
  138 1 1
  139 1 1
  140 1 1
  141 1 1
  142 3 3
  143 2 2
  144 5 5
  145 4 4
  146 35 35
  147 999 999
  148 169 169
  149 95 95
  150 11 11
  151 8 8
  152 8 8
  153 15 15
  154 2 2
  155 1 1
  156 3 3
  157 1 1
  158 13 13
  159 3 3
  160 96 96
  161 18 18
  162 8 8
  163 1 1
  164 1 1
  165 4 4
  170 1 1
  171 2 2
  172 92 92
  173 20 20
  174 400 400
  175 75 75
  176 34 34
  177 5 5
  178 1 1
  180 2 2
  181 1 1
  182 1 1
  186 1 1
  187 6 6
  188 211 211
  189 43 43
  190 19 19
  191 5 5
  192 1 1
  193 1 1
  194 1 1
  195 4 4
  196 12 12
  197 3 3
  198 1 1
  204 6 6
  205 3 3
  206 1 1
  207 1 1
  209 2 2
  210 3 3
  211 21 21
  212 4 4
  213 2 2
  225 133 133
  226 24 24
  227 18 18
  228 2 2
  229 1 1
  238 94 94
  239 17 17
  240 13 13
  241 3 3
  242 1 1
  246 1 1
  248 37 37
  249 10 10
  250 4 4
  252 4 4
  253 1 1
  254 4 4
  255 1 1
  262 1 1
  324 1 1
  325 18 18
  326 519 519
  327 150 150
  328 97 97
  329 21 21
  330 7 7
  331 1 1
//