ACCESSION: MSBNK-Keio_Univ-KO001843
RECORD_TITLE: 4-Sulfobenzoic 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 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$LINK: INCHIKEY HWAQOZGATRIYQG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90979817

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$FOCUSED_ION: PRECURSOR_M/Z 201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0190000000-12810235f3579f061e18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.900 14851.5 1
  76.900 39604.0 3
  79.100 34653.5 3
  80.100 19802.0 2
  93.300 935644.5 71
  97.200 118812.0 9
  121.200 89109.0 7
  125.200 158416.0 12
  136.900 896040.5 68
  141.200 24752.5 2
  149.000 59406.0 5
  157.000 455446.0 35
  168.900 29703.0 2
  201.200 13138627.0 999
//