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MassBank Record: KO004078

Taurine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004078
RECORD_TITLE: Taurine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T004

CH$NAME: Taurine
CH$NAME: 2-Aminoethanesulfonic acid
CH$NAME: Aminoethylsulfonic acid
CH$COMPOUND_CLASS: N/A
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 SID:3544
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021304

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6x-9800000000-bd1deb0a50f0e9af0e96
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  36.200 29703.0 500
  81.000 24752.5 416
  90.700 14851.5 250
  94.200 59406.0 999
  108.600 24752.5 416
  109.100 49505.0 833
  126.000 49505.0 833
//

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