MassBank Record: MSBNK-BAFG-CSL2311094355
ACCESSION: MSBNK-BAFG-CSL2311094355
RECORD_TITLE: 2,2`-Dihydroxy-4,4`-dimethoxybenzophenone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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: splash10-067i-9400000000-1453e8936936f356e9c1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.008 0.8 103
55.0233 1.1 142
65.0426 5.8 752
67.057 0.7 90
69.0001 4.1 531
75.026 0.4 51
76.0354 0.5 64
77.0422 0.8 103
79.0204 1 129
80.0279 7.7 999
89.0397 0.9 116
95.0508 3.7 480
102.0478 0.8 103
107.0129 0.4 51
108.0206 6.9 895
115.0542 2.4 311
126.0462 0.8 103
127.0534 0.5 64
139.0559 0.6 77
//