ACCESSION: MSBNK-Keio_Univ-KO000965
RECORD_TITLE: 4-Hydroxybenzoic 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 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 30 V

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

PK$SPLASH: splash10-0a4i-9000000000-e80d9637393e63e2d07c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  34.800 9901.0 1
  45.200 2628715.5 25
  47.200 108911.0 1
  57.000 133663.5 1
  59.100 103272380.5 999
  60.200 806931.5 8
  61.200 94059.5 1
  65.200 361386.5 3
  70.900 59406.0 1
  73.200 103960.5 1
  74.900 504951.0 5
  77.100 188119.0 2
  79.000 3059409.0 30
  87.200 34653.5 1
  93.100 30975278.5 300
  97.000 366337.0 4
  100.900 24752.5 1
  109.100 19802.0 1
  137.500 39604.0 1
//