MassBank Record: KO001232



 Isethionic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001232
RECORD_TITLE: Isethionic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-6900000000-c72536efb4cfd09b2759 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 64.900 24752.5 3 80.100 3262379.5 382 80.600 24752.5 3 89.000 44554.5 5 95.100 3772281.0 442 106.900 1173268.5 137 123.100 173267.5 20 123.300 39604.0 5 125.000 8529711.5 999 //