ACCESSION: MSBNK-Eawag-EQ01159303
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 45%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588
AC$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 13.351 min

MS$FOCUSED_ION: BASE_PEAK 556.0624
MS$FOCUSED_ION: PRECURSOR_M/Z 556.0624
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$SPLASH: splash10-0udi-0500900000-a765f5bb7bbc0fe21d8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0541 C8H7+ 3 103.0542 -0.84
  130.065 CH9F5N+ 2 130.065 0.18
  132.0444 C8H6NO+ 3 132.0444 0.13
  143.0493 C10H7O+ 4 143.0491 0.87
  160.0392 CH7F5NO2+ 4 160.0391 0.42
  320.0437 C18H5F3N3+ 8 320.043 2.29
  372.0166 C17H11Cl2F3NO+ 10 372.0164 0.44
  400.0115 C18H11Cl2F3NO2+ 7 400.0113 0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.0541 99134.6 13
  130.065 211851 28
  132.0444 232793.5 31
  143.0493 70391.7 9
  160.0392 3587865 490
  320.0437 25883.3 3
  372.0166 498184.9 68
  400.0115 7303144 999
//