ACCESSION: MSBNK-Keio_Univ-KO000967
RECORD_TITLE: 4-Hydroxybenzoic 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 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 50 V

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

PK$SPLASH: splash10-0a4i-9000000000-26788d399f2b459abc21
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  32.100 24752.5 3
  39.200 69307.0 9
  41.200 108911.0 14
  45.100 678218.5 85
  48.900 29703.0 4
  58.200 64356.5 8
  59.100 7995057.5 999
  60.000 118812.0 15
  65.000 698020.5 87
  67.700 44554.5 6
  75.000 207921.0 26
  78.300 29703.0 4
  78.900 1475249.0 184
  93.100 2856438.5 357
//