MassBank Record: SM833151



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


ACCESSION: SM833151
RECORD_TITLE: 2,2`,4,4`-Tetrahydroxybenzophenone; 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 8331

CH$NAME: 2,2`,4,4`-Tetrahydroxybenzophenone CH$NAME: bis(2,4-dihydroxyphenyl)methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H10O5 CH$EXACT_MASS: 246.05282 CH$SMILES: OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1 CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: PUBCHEM CID:8571 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8253
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.846 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.0454 MS$FOCUSED_ION: PRECURSOR_M/Z 245.0455 MS$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: splash10-000j-0950000000-24d74787355c294d52a4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0705 C10H9- 1 129.071 -3.86 131.05 C9H7O- 1 131.0502 -1.6 135.0086 C7H3O3- 1 135.0088 -1.1 153.0193 C7H5O4- 1 153.0193 -0.35 156.0578 C11H8O- 1 156.0581 -1.79 157.0659 C11H9O- 1 157.0659 0.03 158.0373 C10H6O2- 1 158.0373 -0.14 159.0451 C10H7O2- 1 159.0452 -0.27 167.0349 C8H7O4- 1 167.035 -0.32 177.0557 C10H9O3- 1 177.0557 -0.14 201.0556 C12H9O3- 1 201.0557 -0.38 227.0347 C13H7O4- 1 227.035 -1.02 245.0455 C13H9O5- 1 245.0455 -0.22 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 129.0705 19205.1 1 131.05 19720.1 1 135.0086 14295693 999 153.0193 4226572.5 295 156.0578 69700 4 157.0659 129988.1 9 158.0373 44555.6 3 159.0451 336027.1 23 167.0349 398749.9 27 177.0557 111726.7 7 201.0556 363125.4 25 227.0347 175998.6 12 245.0455 10558904 737 //