MassBank Record: MSBNK-UFZ-WANA017411C9CFPH
ACCESSION: MSBNK-UFZ-WANA017411C9CFPH
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Ketoprofen
CH$NAME: 2-(3-benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14O3
CH$EXACT_MASS: 254.094294308
CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
CH$LINK: CAS
22161-81-5
CH$LINK: CHEBI
6128
CH$LINK: KEGG
D00132
CH$LINK: PUBCHEM
CID:3825
CH$LINK: INCHIKEY
DKYWVDODHFEZIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3693
CH$LINK: COMPTOX
DTXSID6020771
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.763 min
MS$FOCUSED_ION: BASE_PEAK 416.9909
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10229253
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4i-0890000000-11a3411c7c5960e78e71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.07
103.0541 C8H7+ 1 103.0542 -1.38
105.0335 C7H5O+ 1 105.0335 -0.2
131.0491 C9H7O+ 1 131.0491 -0.38
177.0546 C10H9O3+ 1 177.0546 0.06
181.1011 C14H13+ 1 181.1012 -0.65
194.0726 C14H10O+ 1 194.0726 -0.04
209.096 C15H13O+ 1 209.0961 -0.24
255.1016 C16H15O3+ 1 255.1016 -0.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
77.0385 12809.9 11
103.0541 2283.4 2
105.0335 794154.6 726
131.0491 18801.6 17
177.0546 200798.5 183
181.1011 3888.8 3
194.0726 36444 33
209.096 1091769.1 999
255.1016 43448.6 39
//