MassBank Record: MSBNK-UFZ-UF408601
ACCESSION: MSBNK-UFZ-UF408601
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4086
CH$NAME: Ketoprofen
CH$NAME: 2-(3-Benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14O3
CH$EXACT_MASS: 254.0943
CH$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
56105-81-8
CH$LINK: CHEBI
6128
CH$LINK: KEGG
C01716
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.842 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0910000000-03f114a8dcdd26a59b2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.21
91.0544 C7H7+ 1 91.0542 1.39
93.07 C7H9+ 1 93.0699 1.13
95.0492 C6H7O+ 1 95.0491 0.5
103.0544 C8H7+ 1 103.0542 1.42
105.0335 C7H5O+ 1 105.0335 0.18
121.0649 C8H9O+ 1 121.0648 1.15
131.0492 C9H7O+ 1 131.0491 0.75
149.0599 C9H9O2+ 1 149.0597 1.28
165.0702 C13H9+ 1 165.0699 1.84
166.0779 C13H10+ 1 166.0777 1.07
177.0548 C10H9O3+ 1 177.0546 0.85
177.066 C9H9N2O2+ 1 177.0659 0.83
191.0857 C15H11+ 1 191.0855 0.89
194.0728 C14H10O+ 1 194.0726 1
209.0963 C15H13O+ 1 209.0961 0.88
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
77.0386 99865 81
91.0544 3085.7 2
93.07 8385.2 6
95.0492 8077.8 6
103.0544 40084.1 32
105.0335 1226220.5 999
121.0649 9976.4 8
131.0492 73565 59
149.0599 6038.9 4
165.0702 3190.2 2
166.0779 9541.2 7
177.0548 225758 183
177.066 35409.7 28
191.0857 9071 7
194.0728 150530.8 122
209.0963 332210.9 270
//