Persist:PR100596

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ACCESSION: PR100596
RECORD_TITLE: 4-hydroxy-benzoate; 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$NAME: 4-hydroxy-benzoate
CH$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$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 99-96-7
CH$LINK: CHEMSPIDER 132
CH$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 NEGATIVE
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$ANALYTICAL_CONDITION: DATE 2008.07.28
AC$ANALYTICAL_CONDITION: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$ANALYTICAL_CONDITION: DESOLVATION_TEMPERATURE 420 C
AC$ANALYTICAL_CONDITION: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ANALYTICAL_CONDITION: IONIZATION ESI
AC$ANALYTICAL_CONDITION: SAMPLING_CONE 23.0 V
AC$ANALYTICAL_CONDITION: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$ANALYTICAL_CONDITION: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
AC$ANALYTICAL_CONDITION: SOURCE_TEMPERATURE 120 C
MS$FOCUSED_ION: PRECURSOR_M/Z 137.02389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  93.0341 380.3 999
  137.0239 97.33 256