ACCESSION: MSBNK-BAFG-CSL2311095106
RECORD_TITLE: 2,4-Dihydroxybenzophenone; LC-ESI-QTOF; MS2; 70 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$NAME: 2,4-Dihydroxybenzophenone
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C₁₃H₁₀O₃
CH$EXACT_MASS: 214.063
CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2
CH$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: INCHIKEY ZXDDPOHVAMWLBH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 10.97 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 215.0703
MS$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$SPLASH: splash10-0059-9100000000-c42ef337645e34f8f13d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  52.0338 0.6 17
  53.0069 0.4 11
  65.0455 0.4 11
  69.0006 14.7 433
  77.0419 33.9 999
  77.0764 0.5 14
  78.0448 1.3 38
  81.0367 23.7 698
  89.0408 0.9 26
  105.0337 1.6 47
  108.0196 0.7 20
  109.0291 0.8 23
  115.0551 3 88
  137.024 2.5 73
  139.0556 0.6 17
//