ACCESSION: MSBNK-BAFG-CSL2311093801
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Benzophenone-3
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.0786
CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS 131-57-7
CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.504 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9200000000-a09f030b699c52752303
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0089 1.3 22
  55.0223 0.8 13
  65.0429 7.4 129
  67.0582 0.6 10
  69.0005 4.3 74
  77.0419 57.3 999
  79.0207 1.1 19
  80.0284 7.3 127
  88.034 0.8 13
  89.0405 1.5 26
  95.051 2.5 43
  105.0327 1.1 19
  108.021 6.4 111
  113.0388 1.9 33
  114.0467 1 17
  126.0464 0.8 13
  139.0542 12 209
  151.0544 0.7 12
//