ACCESSION: MSBNK-BAFG-CSL2311109660
RECORD_TITLE: 4-chloro-2-hydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: 4-chloro-2-hydroxy-4-methoxybenzophenone
CH$FORMULA: C14H11ClO3
CH$EXACT_MASS: 262.0397
CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O
CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3
CH$LINK: CAS 85-28-9
CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N
AC$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 130
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$CHROMATOGRAPHY: RETENTION_TIME 14.544 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0469
MS$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$SPLASH: splash10-00di-9000000000-92570fab821a690973d6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0129 0.7 22
  60.9915 0.6 19
  69.0028 1.1 34
  73.0149 3.2 101
  74.0214 31.5 999
  75.0295 13.3 421
  76.0403 0.5 15
  79.0208 0.4 12
  84.9888 3 95
  85.011 0.5 15
  86.0187 1.4 44
  87.0276 1.3 41
  89.0444 0.7 22
  98.019 1.2 38
  111.0052 0.6 19
  113.0407 0.5 15
  137.0407 0.7 22
  139.0587 0.6 19
//
