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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)

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
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 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
//

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