MassBank MassBank Search Contents Download

MassBank Record: MSBNK-UFZ-WANA0174155BE0PH

Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-WANA0174155BE0PH
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-32fd703269004d8efcf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 3.58
  93.0702 C7H9+ 1 93.0699 3.95
  95.0495 C6H7O+ 1 95.0491 3.69
  103.0547 C8H7+ 1 103.0542 4.46
  105.0339 C7H5O+ 1 105.0335 4.23
  121.0654 C8H9O+ 1 121.0648 4.78
  131.0496 C9H7O+ 1 131.0491 3.58
  166.0782 C13H10+ 1 166.0777 3.07
  177.0554 C10H9O3+ 1 177.0546 4.2
  181.1018 C14H13+ 1 181.1012 3.64
  194.0734 C14H10O+ 1 194.0726 3.81
  209.0969 C15H13O+ 1 209.0961 3.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0389 28716 61
  93.0702 3158.8 6
  95.0495 4693.3 9
  103.0547 19154 40
  105.0339 469481.2 999
  121.0654 4106.5 8
  131.0496 23516.1 50
  166.0782 2028.1 4
  177.0554 58338.6 124
  181.1018 3805.1 8
  194.0734 41316.1 87
  209.0969 65323.5 139
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo