ACCESSION: MSBNK-RIKEN-PR010028
RECORD_TITLE: Taurine; 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$NAME: Taurine
CH$NAME: 2-Aminoethanesulfonic acid
CH$NAME: Aminoethylsulfonic acid
CH$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
CH$LINK: CHEMPDB TAU
CH$LINK: KEGG C00245
CH$LINK: NIKKAJI J5.056C
CH$LINK: PUBCHEM 3544
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$CHROMATOGRAPHY: RETENTION_INDEX 1665.9
AC$CHROMATOGRAPHY: RETENTION_TIME 412.273 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H31NO3SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 341.13324
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9802000000-c315203efd199b1871e7
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 11 11
  62 1 1
  63 2 2
  64 12 12
  65 2 2
  66 14 14
  67 1 1
  70 13 13
  71 7 7
  72 29 29
  73 999 999
  74 92 92
  75 50 50
  76 4 4
  77 27 27
  78 2 2
  79 5 5
  83 1 1
  84 3 3
  85 7 7
  86 84 84
  87 13 13
  88 5 5
  89 2 2
  92 1 1
  93 8 8
  95 4 4
  98 3 3
  99 4 4
  100 152 152
  101 20 20
  102 13 13
  103 7 7
  104 1 1
  105 3 3
  113 8 8
  114 37 37
  115 15 15
  116 13 13
  117 14 14
  118 2 2
  119 8 8
  120 1 1
  122 1 1
  123 1 1
  129 3 3
  130 76 76
  131 36 36
  132 13 13
  133 92 92
  134 14 14
  135 8 8
  136 1 1
  137 1 1
  144 1 1
  145 1 1
  146 12 12
  147 374 374
  148 57 57
  149 30 30
  150 3 3
  151 1 1
  152 1 1
  153 2 2
  158 3 3
  160 22 22
  161 4 4
  162 2 2
  172 29 29
  173 6 6
  174 154 154
  175 28 28
  176 13 13
  177 2 2
  187 1 1
  188 77 77
  189 15 15
  190 6 6
  191 1 1
  196 2 2
  197 1 1
  204 1 1
  211 6 6
  212 1 1
  225 45 45
  226 8 8
  227 6 6
  238 22 22
  239 4 4
  240 3 3
  241 1 1
  248 11 11
  249 2 2
  250 1 1
  252 1 1
  254 1 1
  325 3 3
  326 224 224
  327 61 61
  328 40 40
  329 8 8
  330 2 2
//