MassBank Record: KO001844



 4-Sulfobenzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001844
RECORD_TITLE: 4-Sulfobenzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 CH$LINK: INCHIKEY HWAQOZGATRIYQG-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 201 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9320000000-f0787fa0c181b4321e45 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 41.900 9901.0 1 45.100 19802.0 3 59.200 89109.0 12 74.200 19802.0 3 76.900 108911.0 15 80.000 693070.0 95 93.000 7292086.5 999 97.000 39604.0 5 99.000 14851.5 2 120.900 74257.5 10 137.000 1099011.0 151 140.700 39604.0 5 154.800 14851.5 2 156.900 1589110.5 218 201.100 1841586.0 252 //