MassBank Record: MSBNK-BAFG-CSL23111010696
ACCESSION: MSBNK-BAFG-CSL23111010696
RECORD_TITLE: 3,5-Dichloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 90 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$NAME: 3,5-Dichloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS:
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-003r-9000000000-3ebadc1e95b0818da83c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
34.9735 1.2 999
44.9998 0.1 83
45.0032 0.1 83
45.0135 0.1 83
61.9891 0.4 333
77.0387 0.2 166
77.0517 0.1 83
79.9585 0.4 333
96.9594 0.1 83
97.0078 0.1 83
98.9593 0.1 83
//