ACCESSION: MSBNK-BAFG-CSL2311109663
RECORD_TITLE: 4-chloro-2-hydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 80 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.544 min
AC$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$SPLASH: splash10-01t9-9700000000-f296dfc6b5ac8907b26b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0463 3.8 101
  69.0046 1.6 42
  73.0122 0.6 15
  74.0213 12.2 325
  75.0295 37.5 999
  76.0373 0.8 21
  77.0438 0.4 10
  80.0307 4.4 117
  84.9886 4.6 122
  95.0537 3.1 82
  108.0239 5.7 151
  111.0034 32.6 868
  113.0436 0.9 23
  126.0519 0.7 18
  137.0404 0.5 13
  139.0066 3.9 103
  139.0565 7.2 191
  151.0435 0.8 21
  151.0579 0.5 13
  152.064 1 26
//
