ACCESSION: MSBNK-Eawag-EQ01159352
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-01po-2330960000-c668079a73f11bf94e84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 1.56
68.9957 CF3- 1 68.9958 -0.93
86.0047 C3HFNO- 1 86.0048 -1.1
95.0252 C4H3N2O- 2 95.0251 0.76
113.0156 C4H2FN2O- 2 113.0157 -0.28
115.0313 C4H4FN2O- 2 115.0313 0.05
161.017 C5H3F2N2O2- 4 161.0168 1.24
184.957 C3ClF2N2O3- 6 184.9571 -0.34
186.9722 Cl2F5H6O- 5 186.9721 0.2
211.0514 C12H7N2O2- 9 211.0513 0.23
213.0667 C4H10F5N2O2- 8 213.0668 -0.59
219.9911 C9H4ClF3O- 9 219.9908 1.14
236.0472 C7H11ClF4NO- 11 236.0471 0.73
245.9684 C8ClF3N3O- 5 245.9687 -1.28
254.057 C7H15Cl2F3N2- 9 254.057 0.2
274.0631 C5H10F6N3O3- 11 274.0632 -0.22
340.9867 C12H5ClF5NO3- 8 340.9884 -4.83
372.0167 C15H7ClF4N3O2- 10 372.0168 -0.46
425.0106 C22H6ClF4N2O- 6 425.011 -1.05
431.0185 C18H12Cl2F3N2O3- 2 431.0183 0.6
455.0178 C20H12Cl2F3N2O3- 2 455.0183 -1.01
471.0296 C21H13Cl2F4N2O2- 2 471.0296 0.12
491.0347 C21H14Cl2F5N2O2- 2 491.0358 -2.21
494.0291 C22H13Cl2F3N3O3- 3 494.0292 -0.12
514.0357 C22H14Cl2F4N3O3- 1 514.0354 0.63
534.0416 C22H15Cl2F5N3O3- 1 534.0416 -0.11
554.0482 C22H16Cl2F6N3O3- 1 554.0478 0.64
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.9986 45585.3 38
68.9957 84580.2 70
86.0047 110090.8 91
95.0252 120666.3 100
113.0156 354123.2 295
115.0313 156304.9 130
161.017 26573.7 22
184.957 10226.7 8
186.9722 33084.7 27
211.0514 24902.8 20
213.0667 87082.9 72
219.9911 19753.5 16
236.0472 37836.3 31
245.9684 46599 38
254.057 312778.3 261
274.0631 113975.7 95
340.9867 17367.7 14
372.0167 82600.6 68
425.0106 61555.8 51
431.0185 56711.8 47
455.0178 120631.3 100
471.0296 112083 93
491.0347 13887.5 11
494.0291 1196352.9 999
514.0357 383872.2 320
534.0416 676689.9 565
554.0482 78899.3 65
//
