ACCESSION: MSBNK-BAFG-CSL2311109661
RECORD_TITLE: 4-chloro-2-hydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 40 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 40
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$SPLASH: splash10-0udr-1900000000-e919d2c7198ef92bbe9c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.045 4.6 35
  67.0611 1.4 10
  75.0292 4.7 36
  80.0315 2.4 18
  93.0378 1.7 13
  95.0535 28 218
  108.0227 7.2 56
  111.0029 60.7 474
  123.0464 6.9 53
  136.0191 1.3 10
  138.997 104.3 815
  151.0405 127.8 999
//
