ACCESSION: MSBNK-Eawag-EQ01069502
RECORD_TITLE: Lumiracoxib; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-01ot-0090000000-ab6c52c8b964dce46be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  212.087 C14H11FN+ 1 212.087 0.06
  213.0948 C14H12FN+ 1 213.0948 0.1
  228.0576 C14H11ClN+ 3 228.0575 0.54
  248.0637 C14H12ClFN+ 1 248.0637 0.25
  276.0589 C15H12ClFNO+ 1 276.0586 1.15
  294.0696 C15H14ClFNO2+ 1 294.0692 1.58
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  212.087 8635530 121
  213.0948 47158200 661
  228.0576 5766087.5 80
  248.0637 71187072 999
  276.0589 4249190.5 59
  294.0696 1039164.4 14
//