MassBank Record: MSBNK-BAFG-CSL2311093814
ACCESSION: MSBNK-BAFG-CSL2311093814
RECORD_TITLE: Benzophenone-3; 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$NAME: Benzophenone-3
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-00bi-9000000000-a498940bb8c70477c6cb
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0066 1.7 273
53.0155 0.7 112
61.022 0.5 80
65.0431 0.7 112
69.0009 1.5 241
74.0182 3.2 515
75.0249 0.6 96
77.042 6.2 999
79.0204 0.6 96
85.0107 0.7 112
86.0173 1.7 273
87.0256 1.9 306
88.0325 0.5 80
89.0401 1.3 209
98.0157 1.1 177
113.0387 1.4 225
138.0461 0.6 96
139.052 0.5 80
//