ACCESSION: MSBNK-NAIST-KNA00482
RECORD_TITLE: Taurine; LC-ESI-ITFT; MS2; m/z:499.05; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
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$LINK: KEGG C00245
CH$LINK: NIKKAJI J5.056C
CH$LINK: PUBCHEM 3544
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021304

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.791890 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 248.990417
MS$FOCUSED_ION: PRECURSOR_M/Z 499.05

PK$SPLASH: splash10-006t-0097000000-e6d9cd15ddc56b10a1c6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  248.990417 2773.886230 999
  371.589325 14.356806 5
  372.662292 84.398712 30
  373.643799 2330.487549 839
  374.447205 14.498339 5
//