MassBank Record: KO001231



 Isethionic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001231
RECORD_TITLE: Isethionic acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 125 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-b8df238a554a2725a4d6 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 34.700 19802.0 1 79.800 59406.0 2 88.800 39604.0 1 94.700 193069.5 7 107.000 39604.0 1 123.000 19802.0 1 123.500 24752.5 1 125.100 27544582.0 999 //