MassBank Record: KO001234



 Isethionic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001234
RECORD_TITLE: Isethionic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-d85e73096201062faad2 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 64.700 39604.0 6 80.100 6361392.5 999 95.200 84158.5 13 106.700 64356.5 10 //