ACCESSION: MSBNK-Eawag-EQ01159351
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11593

CH$NAME: Fluralaner
CH$NAME: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇Cl₂F₆N₃O₃
CH$EXACT_MASS: 555.055116084
CH$SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F
CH$IUPAC: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)
CH$LINK: PUBCHEM CID:25144319
CH$LINK: INCHIKEY MLBZKOGAMRTSKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29398949

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586
AC$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 13.362 min

MS$FOCUSED_ION: BASE_PEAK 311.1686
MS$FOCUSED_ION: PRECURSOR_M/Z 554.0478
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 3.11.2

PK$SPLASH: splash10-0udi-0000090000-085b330fc31d41c300b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0158 C4H2FN2O- 3 113.0157 1.13
  115.0314 C4H4FN2O- 2 115.0313 0.72
  471.0297 C21H13Cl2F4N2O2- 2 471.0296 0.38
  494.0297 C22H13Cl2F3N3O3- 2 494.0292 1.05
  514.0354 C22H14Cl2F4N3O3- 1 514.0354 0.03
  534.0416 C22H15Cl2F5N3O3- 1 534.0416 -0.11
  554.048 C22H16Cl2F6N3O3- 1 554.0478 0.2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  113.0158 21539.8 2
  115.0314 13520.6 1
  471.0297 13026.1 1
  494.0297 166028.4 19
  514.0354 231043.2 27
  534.0416 2939095.5 344
  554.048 8519694 999
//