MassBank Record: MSBNK-BAFG-CSL2311094353
ACCESSION: MSBNK-BAFG-CSL2311094353
RECORD_TITLE: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C15H14O5
CH$EXACT_MASS: 274.0841
CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O
CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3
CH$LINK: CAS
131-54-4
CH$LINK: INCHIKEY
SODJJEXAWOSSON-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 12.683 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0914
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: splash10-0udi-9000000000-037c7e6342f8bdcc7841
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
52.0367 7.4 999
53.0072 1.1 148
65.0414 1.4 188
69.0001 2.4 323
74.0175 0.7 94
75.0257 0.5 67
77.0412 0.7 94
79.0182 0.9 121
80.0273 1.2 161
89.0402 0.8 108
102.0462 0.5 67
108.0199 0.7 94
115.0535 0.6 80
//