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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)

ACCESSION: KO001844
RECORD_TITLE: 4-Sulfobenzoic 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 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 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
//

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