MassBank Record: SM833151

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 8253
CH$LINK: COMPTOX DTXSID5041306

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//