ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 8254
CH$LINK: COMPTOX DTXSID8022406

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 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
//