ACCESSION: MSBNK-BAFG-CSL2311109664
RECORD_TITLE: 4-chloro-2-hydroxy-4-methoxybenzophenone; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-00b9-9100000000-2a2627dd4bafa83c2b6c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0124 0.5 13
  65.0456 1.1 29
  69.0039 2.2 59
  73.0141 1.5 40
  74.0212 24.1 647
  75.0292 37.2 999
  76.0354 1.3 34
  79.0237 0.9 24
  80.0301 1.5 40
  84.9886 5.6 150
  86.0221 0.6 16
  87.0262 1 26
  89.0438 1.3 34
  95.0543 0.6 16
  108.0233 1.1 29
  111.0027 7.4 198
  113.0408 1.5 40
  126.0479 0.5 13
  137.0391 1 26
  139.0097 0.7 18
  139.0566 2.8 75
  150.049 0.6 16
  151.0555 0.7 18
  152.0676 0.4 10
//
