MassBank Record: KO001842



 4-Sulfobenzoic 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: KO001842
RECORD_TITLE: 4-Sulfobenzoic 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 S052

CH$NAME: 4-Sulfobenzoate CH$NAME: 4-Sulfobenzoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6O5S CH$EXACT_MASS: 201.99359 CH$SMILES: OC(=O)c(c1)ccc(c1)S(O)(=O)=O CH$IUPAC: InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) CH$LINK: CAS 636-78-2 CH$LINK: CHEBI 30789 CH$LINK: KEGG C02236 CH$LINK: NIKKAJI J135.893F CH$LINK: PUBCHEM SID:5300
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 201 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0090000000-4dae702dfb70bec7296c PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.400 34653.5 1 96.900 44554.5 2 119.400 29703.0 1 140.400 29703.0 1 148.900 44554.5 2 156.700 24752.5 1 168.000 14851.5 1 182.700 54455.5 2 201.200 24089133.0 999 //