ACCESSION: MSBNK-Eawag-EQ01159356
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-9200000000-5ae0056c152aaf804207
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 0.39
  65.9985 C3NO- 1 65.9985 -0.06
  67.0302 C3H3N2- 1 67.0302 0.25
  68.9958 CF3- 1 68.9958 0.06
  76.0003 C2F2N- 1 76.0004 -1.54
  86.0049 C3HFNO- 2 86.0048 2.1
  94.0173 C4H2N2O- 2 94.0173 0.41
  95.0251 C4H3N2O- 2 95.0251 0.52
  103.9953 C3F2NO- 1 103.9953 -0.46
  113.0158 C4H2FN2O- 2 113.0157 1
  116.0508 C8H6N- 2 116.0506 2.06
  132.0456 C8H6NO- 3 132.0455 1.14
  142.03 C9H4NO- 3 142.0298 1
  167.0614 C3H8F5N2- 2 167.0613 0.33
  169.0409 C10H5N2O- 5 169.0407 1.2
  169.9571 C7H2Cl2N- 3 169.957 0.58
  183.0571 C5H12ClF4- 8 183.0569 1.21
  211.9675 C9H4Cl2NO- 8 211.9675 -0.27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0145 21736.7 44
  65.9985 487259.8 999
  67.0302 42588.9 87
  68.9958 235477.6 482
  76.0003 18671 38
  86.0049 21199.2 43
  94.0173 45775.5 93
  95.0251 179453.4 367
  103.9953 12893.7 26
  113.0158 114831 235
  116.0508 22536.3 46
  132.0456 37775 77
  142.03 12196.6 25
  167.0614 19984.8 40
  169.0409 35297.2 72
  169.9571 60592.3 124
  183.0571 10058.6 20
  211.9675 48803.4 100
//