MassBank Record: RP022501



 Phenol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP022501
RECORD_TITLE: Phenol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 225

CH$NAME: Phenol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C6H6O CH$EXACT_MASS: 94.04186 CH$SMILES: c1ccc(cc1)O CH$IUPAC: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H CH$LINK: CAS 108-95-2 CH$LINK: CHEBI 15882 CH$LINK: KEGG D01960 CH$LINK: PUBCHEM CID:996 CH$LINK: INCHIKEY ISWSIDIOOBJBQZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 971
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.264 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0205 MS$FOCUSED_ION: PRECURSOR_M/Z 95.0491 MS$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$SPLASH: splash10-0002-9000000000-e3e33defb000b450bb37 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 95.0485 1724 999 97.0281 42 24 105.0446 120 69 //