MassBank Record: KO001846

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4-Sulfobenzoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001846
RECORD_TITLE: 4-Sulfobenzoic acid; LC-ESI-QQ; MS2; CE:50 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$EXACT_MASS: 201.993590000000011741576599888503551483154296875
CH$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: COMPTOX DTXSID90979817
CH$LINK: INCHIKEY HWAQOZGATRIYQG-UHFFFAOYSA-N
CH$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 50 V

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

PK$SPLASH: splash10-000x-9000000000-eb4c35913a00fa6a94cd
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.300 94059.5 22
  78.900 108911.0 25
  80.000 2742577.0 641
  81.000 64356.5 15
  92.000 29703.0 7
  93.300 4272281.5 999
  97.300 19802.0 5
  157.300 34653.5 8
//