ACCESSION: MSBNK-NAIST-KNA00407
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS2; m/z:251.04; POS
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$NAME: Hypotaurine
CH$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 4.799723 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 125.936035
MS$FOCUSED_ION: PRECURSOR_M/Z 251.04

PK$SPLASH: splash10-004i-0900000000-318c8a0e0325b2e98a06
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  108.016052 248.654755 12
  117.054031 16.366184 1
  125.936035 19920.685547 999
  126.790863 10.278101 1
  160.138809 64.772408 3
  175.107681 10.686930 1
  233.063187 17.963329 1
//