ACCESSION: MSBNK-Eawag-EQ01076005
RECORD_TITLE: Bromfenac; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10760
CH$NAME: Bromfenac
CH$NAME: 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12BrNO3
CH$EXACT_MASS: 333.0000553
CH$SMILES: C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O
CH$IUPAC: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
CH$LINK: CAS 91714-94-2
CH$LINK: CHEBI 240107
CH$LINK: KEGG D07541
CH$LINK: PUBCHEM CID:60726
CH$LINK: INCHIKEY ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 54730
AC$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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362
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 9.875 min
MS$FOCUSED_ION: BASE_PEAK 334.007
MS$FOCUSED_ION: PRECURSOR_M/Z 334.0073
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$SPLASH: splash10-053r-0940000000-5645bbb50cbacb35066f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O+ 1 95.0491 -0.81
  104.0494 C7H6N+ 1 104.0495 -0.53
  132.0443 C8H6NO+ 1 132.0444 -0.53
  150.0549 C8H8NO2+ 1 150.055 -0.51
  172.9597 C6H6BrO+ 1 172.9597 0.12
  180.0807 C13H10N+ 1 180.0808 -0.43
  181.0884 C13H11N+ 1 181.0886 -1.34
  182.9441 C7H4BrO+ 1 182.944 0.28
  208.0756 C14H10NO+ 1 208.0757 -0.56
  209.0834 C14H11NO+ 1 209.0835 -0.4
  286.9945 C14H10BrNO+ 1 286.994 1.71
  288.0018 C14H11BrNO+ 1 288.0019 -0.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  95.0491 1425277.4 61
  104.0494 11146597 478
  132.0443 23254208 999
  150.0549 7247577 311
  172.9597 581424.1 24
  180.0807 13878715 596
  181.0884 3552547.5 152
  182.9441 3469600 149
  208.0756 9132810 392
  209.0834 13492055 579
  286.9945 1137964.5 48
  288.0018 6602342.5 283
//
