ACCESSION: MSBNK-Keio_Univ-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
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 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
//