ACCESSION: MSBNK-Eawag-EQ01151607
RECORD_TITLE: Benzophenone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11516

CH$NAME: Benzophenone
CH$NAME: diphenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀O
CH$EXACT_MASS: 182.0731649
CH$SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
CH$LINK: CHEBI 41308
CH$LINK: PUBCHEM CID:3102
CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2991

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.799 min

MS$FOCUSED_ION: BASE_PEAK 183.0803
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0804
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 3.15.1

PK$SPLASH: splash10-004i-9000000000-46bd379bc38e7cd4c01f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.03
  53.0386 C4H5+ 1 53.0386 0.22
  77.0386 C6H5+ 1 77.0386 -0.03
  81.0332 C5H5O+ 1 81.0335 -3.97
  94.0411 C6H6O+ 1 94.0413 -2.09
  95.0491 C6H7O+ 1 95.0491 -0.05
  105.0337 C7H5O+ 1 105.0335 1.95
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  51.0229 8906929 143
  53.0386 6527629 105
  77.0386 61867232 999
  81.0332 256018.3 4
  94.0411 1445638.5 23
  95.0491 19896558 321
  105.0337 10085633 162
//