MassBank Record: KNA00016



 Hypotaurine; LC-ESI-ITFT; MS2; m/z:126.02; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00016
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS2; m/z:126.02; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Hypotaurine CH$NAME: 2-Aminoethanesulfinic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C2H7NO2S CH$EXACT_MASS: 109.01975 CH$SMILES: NCCS(O)=O CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) CH$LINK: CAS 300-84-5 CH$LINK: CHEBI 16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A CH$LINK: PUBCHEM 3802 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.813797 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 107.947266 MS$FOCUSED_ION: PRECURSOR_M/Z 126.02
PK$SPLASH: splash10-0a4i-0900000000-a3ccc18b5af8fddfdffa PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 107.947266 20133.931641 999 108.981445 95.769302 5 //