ACCESSION: MSBNK-BAFG-CSL23111010700
RECORD_TITLE: 3,5-Dichloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 50 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$NAME: 3,5-Dichloro-2-hydroxybenzophenone
CH$FORMULA: C13H8Cl2O2
CH$EXACT_MASS: 265.9901
CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl
CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H
CH$LINK: CAS 7396-92-1
CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
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$CHROMATOGRAPHY: RETENTION_TIME 15.407 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 264.9829
MS$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$SPLASH: splash10-004i-9400000000-f9709730cb67c9ae78a5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.9904 1 116
  77.0408 8.6 999
  96.9623 0.6 69
  121.0309 1.8 209
  131.956 0.6 69
  137.0448 0.8 92
  145.0313 0.5 58
  160.9572 0.5 58
  165.0366 0.8 92
  201.009 0.5 58
//
