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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)

ACCESSION: KNA00016
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS2; m/z:126.02; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075380

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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