MassBank Record: MSBNK-BAFG-CSL2311094343
ACCESSION: MSBNK-BAFG-CSL2311094343
RECORD_TITLE: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0k92-9700000000-9615e375b70df09da11c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
52.0366 5.7 107
55.023 0.9 16
65.0431 18 339
67.0578 5.6 105
68.9999 1.8 33
77.0404 1.3 24
79.0202 0.6 11
80.0283 12.4 234
93.0353 2.2 41
95.0508 52.9 999
108.0209 27.4 517
115.0542 1.7 32
123.0445 4.7 88
136.0164 1.3 24
151.0392 42.8 808
171.0444 1.2 22
//