MassBank MassBank Search Contents Download

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)

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
CH$LINK: INCHIKEY SUMDYPCJJOFFON-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1041427

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
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze