MassBank Record: RP011903



 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP011903
RECORD_TITLE: 4-Hydroxybenzoic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 119

CH$NAME: 4-Hydroxybenzoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H6O3 CH$EXACT_MASS: 138.0317 CH$SMILES: OC(=O)C1=CC=C(O)C=C1 CH$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$LINK: KEGG C00156 CH$LINK: PUBCHEM CID:135 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 132
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$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: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.548 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 468.0135 MS$FOCUSED_ION: PRECURSOR_M/Z 139.039 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-9100000000-fc189f4367573a3c5721 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 50.015 92 64 66.0332 56 39 77.0383 1434 999 79.0541 50 34 82.0374 66 45 95.049 690 480 105.0443 192 133 121.0293 84 58 //