Persist:PR100417

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ACCESSION: PR100417
RECORD_TITLE: 4-Hydroxybenzoate; LC-ESI-QTOF-MS/MS; CE:Ramp 5-60 V; [M+H]+
DATE: 2009.09.10
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: 4-Hydroxybenzoate
CH$NAME: p-Hydroxybenzoic acid
CH$NAME: 4-Hydroxybenzoic acid
CH$NAME: Hydroxybenzenecarboxylic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C7H6O3
CH$EXACT_MASS: 138.03169
CH$SMILES: Oc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
CH$LINK: CAS 99-96-7
CH$LINK: CHEMSPIDER 132
CH$LINK: KEGG C00156
CH$LINK: KNAPSACK C00000856
CH$LINK: PUBCHEM CID:135
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF-MS/MS
AC$ANALYTICAL_CONDITION: MS_TYPE LC-MS/MS
AC$ANALYTICAL_CONDITION: MODE POSITIVE
AC$ANALYTICAL_CONDITION: PRECURSOR_SELECTION Q
AC$ANALYTICAL_CONDITION: FRAGMENTATION_EQUIPMENT Q
AC$ANALYTICAL_CONDITION: SPECTRUM_TYPE TOF
AC$ANALYTICAL_CONDITION: CAPILLARY_VOLTAGE 3.0 kV
AC$ANALYTICAL_CONDITION: COLLISION_ENERGY Ramp 5-60 V
AC$ANALYTICAL_CONDITION: DATAFORMAT Continuum
AC$ANALYTICAL_CONDITION: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$ANALYTICAL_CONDITION: DESOLVATION_TEMPERATURE 400 C
AC$ANALYTICAL_CONDITION: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ANALYTICAL_CONDITION: IONIZATION ESI
AC$ANALYTICAL_CONDITION: SAMPLING_CONE 23.0 V
AC$ANALYTICAL_CONDITION: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
AC$ANALYTICAL_CONDITION: SOURCE_TEMPERATURE 120 C
MS$FOCUSED_ION: PRECURSOR_M/Z 139.03949
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$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
  111.0680 23.99 118
  112.0676 13.01 64
  117.0255 8.145 40
  139.0395 8.489 42