ACCESSION: MSBNK-Keio_Univ-KO001873
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00e9-6900000000-cc7fe1badfe13959526d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.200 29703.0 1
  59.100 148515.0 7
  59.900 297030.0 13
  62.300 24752.5 1
  65.200 158416.0 7
  80.000 14351499.5 637
  81.100 178218.0 8
  91.000 64356.5 3
  94.900 168317.0 7
  96.200 79208.0 4
  107.400 490099.5 22
  123.000 34653.5 2
  124.000 22500022.5 999
//