MassBank Record: MSBNK-BAFG-CSL2311093804
ACCESSION: MSBNK-BAFG-CSL2311093804
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; 110 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$NAME: Benzophenone-3
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.0786
CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS
131-57-7
CH$LINK: INCHIKEY
DXGLGDHPHMLXJC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 13.504 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
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: splash10-0fb9-9000000000-2f590447306364642440
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
52.0362 5.5 422
53.0084 1.5 115
65.0438 0.5 38
68.9997 3.4 261
73.0076 0.5 38
74.0177 1.8 138
75.0258 1.1 84
77.0413 13 999
79.0205 1 76
80.0287 0.5 38
85.0074 0.5 38
86.0172 1.1 84
87.0248 1.9 146
89.039 1.4 107
98.0156 0.9 69
113.0387 1.5 115
137.0372 0.4 30
139.0532 1.5 115
//
system version 2.2.8-SNAPSHOT