ACCESSION: MSBNK-Keio_Univ-KO000964
RECORD_TITLE: 4-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 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: KEGG C00156
CH$LINK: NIKKAJI J43.201F
CH$LINK: PUBCHEM SID:3456
CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3026647

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$SPLASH: splash10-0a4i-9000000000-1ed6d8123d44d126ed64
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  34.800 29703.0 1
  37.000 39604.0 1
  41.900 29703.0 1
  42.500 14851.5 1
  45.100 3782182.0 18
  45.800 44554.5 1
  46.800 113861.5 1
  57.000 158416.0 1
  57.900 84158.5 1
  59.100 207574465.0 999
  59.900 995050.5 5
  61.300 420792.5 2
  65.700 34653.5 1
  71.400 34653.5 1
  72.900 148515.0 1
  75.100 1247526.0 6
  77.000 1564358.0 8
  79.000 3272280.5 16
  81.300 34653.5 1
  85.000 64356.5 1
  87.100 346535.0 2
  88.800 79208.0 1
  92.100 74257.5 1
  93.100 64876302.5 312
  94.400 9901.0 1
  97.100 950496.0 5
  99.400 212871.5 1
  100.800 405941.0 2
  128.800 217822.0 1
  130.500 19802.0 1
  137.100 8386147.0 40
  138.900 74257.5 1
  158.900 14851.5 1
  195.400 89109.0 1
//