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MassBank Record: PT110400

p-Hydroxybenzoic acid, 4-Hydroxybenzoate, 4-Hydroxybenzoic acid, Hydroxybenzenecarboxylic acid, 4-hydroxybenzoic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT110400
RECORD_TITLE: p-Hydroxybenzoic acid, 4-Hydroxybenzoate, 4-Hydroxybenzoic acid, Hydroxybenzenecarboxylic acid, 4-hydroxybenzoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: p-Hydroxybenzoic acid
CH$NAME: 4-Hydroxybenzoate
CH$NAME: 4-Hydroxybenzoic acid
CH$NAME: Hydroxybenzenecarboxylic acid
CH$NAME: 4-hydroxybenzoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Hydroxybenzoic acid
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.122
CH$SMILES: C1=CC(=CC=C1C(=O)O)O
CH$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: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 139.03949

PK$SPLASH: splash10-0002-9100000000-193fd4eb0cf324fb3abc
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.9624 11.74 58
  90.5458 16.36 80
  97.9979 56.72 279
  99.0062 203.4 999
  99.5551 59.45 292
  100.5533 22.56 111
  111.068 23.99 118
  112.0676 13.01 64
  117.0255 8.145 40
  139.0395 8.489 42
//

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