ACCESSION: MSBNK-Keio_Univ-KO003087
RECORD_TITLE: Hypotaurine; LC-ESI-QQ; MS2; CE:50 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 H017

CH$NAME: Hypotaurine
CH$NAME: 2-Aminoethanesulfinic acid
CH$COMPOUND_CLASS: N/A
CH$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 SID:3802
CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075380

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 110
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9000000000-6f298f33310e539b113f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.000 39604.0 235
  44.400 29703.0 176
  60.700 9901.0 59
  69.100 168317.0 999
//