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MassBank Record: KO000999

m-Hydroxybenzoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000999
RECORD_TITLE: m-Hydroxybenzoic 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 H019

CH$NAME: m-Hydroxybenzoate
CH$NAME: 3-Hydroxybenzoate
CH$NAME: m-Hydroxybenzoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.03169
CH$SMILES: OC(=O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-06-9
CH$LINK: CHEBI 30764
CH$LINK: CHEMPDB 3HB
CH$LINK: KEGG C00587
CH$LINK: NIKKAJI J43.202D
CH$LINK: PUBCHEM SID:3866
CH$LINK: INCHIKEY IJFXRHURBJZNAO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021610

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$FOCUSED_ION: PRECURSOR_M/Z 137
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9200000000-3ab18be5287b6641a69d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  45.300 133663.5 27
  59.000 381188.5 76
  59.900 14851.5 3
  70.900 24752.5 5
  77.400 19802.0 4
  82.300 49505.0 10
  85.000 24752.5 5
  91.100 19802.0 4
  93.200 5014856.5 999
  99.600 29703.0 6
  99.900 49505.0 10
  102.100 138614.0 28
  115.200 138614.0 28
  119.200 39604.0 8
  123.000 29703.0 6
  127.600 54455.5 11
  128.100 54455.5 11
  129.800 19802.0 4
  137.000 801981.0 160
  143.100 49505.0 10
  146.200 133663.5 27
  158.300 69307.0 14
//

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