MassBank Record: KO001233



 Isethionic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001233
RECORD_TITLE: Isethionic acid; LC-ESI-QQ; MS2; CE:30 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 I041

CH$NAME: Isethionate CH$NAME: 2-Hydroxyethanesulfonic acid CH$NAME: Isethionic acid CH$NAME: 2-Hydroxyethane-1-sulfonic acid CH$NAME: 2-Hydroxyethanesulfonate CH$COMPOUND_CLASS: N/A CH$FORMULA: C2H6O4S CH$EXACT_MASS: 125.99868 CH$SMILES: OCCS(O)(=O)=O CH$IUPAC: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) CH$LINK: CAS 107-36-8 CH$LINK: KEGG C05123 CH$LINK: NIKKAJI J5.057A CH$LINK: PUBCHEM SID:7545
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-61473ee5b4612e7ca273 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.100 29703.0 3 64.700 54455.5 6 80.000 8836642.5 999 95.300 1133664.5 128 107.000 445545.0 50 123.100 49505.0 6 124.800 470297.5 53 //