MassBank Record: SM833201



 2,4-Dihydroxybenzophenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM833201
RECORD_TITLE: 2,4-Dihydroxybenzophenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8332

CH$NAME: 2,4-Dihydroxybenzophenone CH$NAME: (2,4-dihydroxyphenyl)-phenylmethanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H10O3 CH$EXACT_MASS: 214.06299 CH$SMILES: OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: CHEBI 34240 CH$LINK: KEGG C14215 CH$LINK: PUBCHEM CID:8572 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8254
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.635 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0702 MS$FOCUSED_ION: PRECURSOR_M/Z 215.0703 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00kr-0940000000-7006e7c70a9657b678ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0388 C6H5+ 1 77.0386 2.7 81.0336 C5H5O+ 1 81.0335 1.41 95.0493 C6H7O+ 1 95.0491 1.32 105.0336 C7H5O+ 1 105.0335 1.21 109.0289 C6H5O2+ 1 109.0284 4.62 137.0234 C7H5O3+ 1 137.0233 0.87 215.0705 C13H11O3+ 1 215.0703 0.91 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 77.0388 61458.1 9 81.0336 131129.2 19 95.0493 44545.2 6 105.0336 1599906 239 109.0289 13624.6 2 137.0234 6662219.5 999 215.0705 4477923.5 671 //