MassBank Record: KO000966

Home Search Record Index Data Privacy Imprint

4-Hydroxybenzoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000966
RECORD_TITLE: 4-Hydroxybenzoic acid; LC-ESI-QQ; MS2; CE:40 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 H005

CH$NAME: p-Hydroxybenzoate
CH$NAME: Hydroxybenzenecarboxylic acid
CH$NAME: 4-Hydroxybenzoic acid
CH$NAME: Hydroxybenzoic acid
CH$NAME: 4-Hydroxybenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.03169
CH$SMILES: Oc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-96-7
CH$LINK: CHEBI 30763
CH$LINK: CHEMPDB PHB
CH$LINK: COMPTOX DTXSID3026647
CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N
CH$LINK: KEGG C00156
CH$LINK: NIKKAJI J43.201F
CH$LINK: PUBCHEM SID:3456

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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-a8befcaa45eced4a9a51
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  33.2 34653.5 1.0
  39.3 69307.0 2.0
  40.9 69307.0 2.0
  45.0 1361390.0 40.0
  46.9 84158.5 2.0
  54.5 24752.5 1.0
  57.5 49505.0 1.0
  59.1 3.36386E7 999.0
  59.9 356436.0 11.0
  61.0 39604.0 1.0
  65.0 836634.0 25.0
  73.2 19802.0 1.0
  74.9 262376.0 8.0
  76.9 24752.5 1.0
  79.3 1945550.0 58.0
  92.4 64356.5 2.0
  93.1 1.22129E7 363.0
  97.4 49505.0 1.0
//