ACCESSION: MSBNK-Eawag-EQ01069507
RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10695
CH$NAME: Lumiracoxib
CH$NAME: 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13ClFNO2
CH$EXACT_MASS: 293.0618846
CH$SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
CH$IUPAC: InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
CH$LINK: CAS 220991-20-8
CH$LINK: CHEBI 73044
CH$LINK: KEGG D03714
CH$LINK: PUBCHEM CID:151166
CH$LINK: INCHIKEY KHPKQFYUPIUARC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 133236
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-321
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.419 min
MS$FOCUSED_ION: BASE_PEAK 294.0693
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0692
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 3.15.1.1
PK$SPLASH: splash10-03fr-0950000000-1f84c3468f891a6711e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0699 C13H9+ 1 165.0699 0.27
  166.0653 C12H8N+ 1 166.0651 0.86
  177.0573 C13H7N+ 1 177.0573 -0.03
  178.0647 C13H8N+ 1 178.0651 -2.14
  190.0649 C14H8N+ 1 190.0651 -1.32
  191.0729 C14H9N+ 1 191.073 -0.09
  192.0807 C14H10N+ 1 192.0808 -0.29
  197.0637 C13H8FN+ 1 197.0635 1
  198.0713 C13H9FN+ 1 198.0714 -0.13
  211.0794 C14H10FN+ 1 211.0792 0.89
  212.087 C14H11FN+ 1 212.087 -0.15
  213.0343 C13H8ClN+ 3 213.034 1.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.0699 8405692 338
  166.0653 340427 13
  177.0573 15469325 622
  178.0647 1331763 53
  190.0649 2298479.8 92
  191.0729 3912109.2 157
  192.0807 10598892 426
  197.0637 5092956 205
  198.0713 2460696.8 99
  211.0794 4446706 179
  212.087 24806884 999
  213.0343 667478.9 26
//
