MassBank Record: SM833251



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


ACCESSION: SM833251
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.566 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 213.0556 MS$FOCUSED_ION: PRECURSOR_M/Z 213.0557 MS$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: splash10-03di-0490000000-5013ceff28d20b1f62bd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.0086 C7H3O3- 1 135.0088 -0.87 141.0711 C11H9- 1 141.071 0.61 143.0502 C10H7O- 1 143.0502 -0.58 153.0193 C7H5O4- 1 153.0193 -0.06 154.0425 C11H6O- 1 154.0424 0.82 167.0351 C8H7O4- 1 167.035 0.51 167.0501 C12H7O- 1 167.0502 -0.94 169.0659 C12H9O- 1 169.0659 -0.09 171.0451 C11H7O2- 1 171.0452 -0.1 213.0556 C13H9O3- 1 213.0557 -0.35 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 135.0086 6566439 262 141.0711 149193.1 5 143.0502 144428.4 5 153.0193 1107023.2 44 154.0425 52134.2 2 167.0351 152967.5 6 167.0501 33901.8 1 169.0659 2958129 118 171.0451 187368.2 7 213.0556 24947316 999 //