ACCESSION: MSBNK-Eawag-EQ01159353
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586
AC$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: splash10-0j4i-3490000000-db3dd189553ed15a2fbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9984 C3NO- 1 65.9985 -1.45
68.9957 CF3- 1 68.9958 -0.27
86.0049 C3HFNO- 2 86.0048 1.03
94.0174 C4H2N2O- 2 94.0173 1.47
95.025 C4H3N2O- 1 95.0251 -0.53
103.9952 C3F2NO- 1 103.9953 -1.04
113.0156 C4H2FN2O- 2 113.0157 -0.28
115.0311 C4H4FN2O- 1 115.0313 -1.67
130.0663 C9H8N- 2 130.0662 0.25
156.033 CH5F5N2O- 5 156.0328 1.55
161.0166 C5H3F2N2O2- 5 161.0168 -1.23
169.0412 C10H5N2O- 5 169.0407 3
169.0773 C11H9N2- 2 169.0771 0.79
183.0564 C11H7N2O- 5 183.0564 0.01
184.9571 C3ClF2N2O3- 6 184.9571 -0.17
185.0352 C2H6F5N2O2- 5 185.0355 -1.54
185.0716 C6H9F4N2- 4 185.0707 4.51
186.9722 Cl2F5H6O- 5 186.9721 0.12
199.0508 C8H11ClF3- 8 199.0507 0.81
209.072 C13H9N2O- 6 209.072 -0.03
211.0514 C12H7N2O2- 9 211.0513 0.38
211.9675 C9H4Cl2NO- 8 211.9675 -0.2
215.0468 C11H7N2O3- 9 215.0462 2.84
219.9908 C9H4ClF3O- 7 219.9908 -0.1
226.0619 C4H9F5N3O2- 7 226.062 -0.54
227.0468 C6H12ClF4O2- 9 227.0467 0.04
238.0623 C10H10F4O2- 10 238.0622 0.09
245.9688 C8ClF3N3O- 6 245.9687 0.39
252.0777 C6H11F5N3O2- 8 252.0777 -0.16
254.057 C7H15Cl2F3N2- 9 254.057 0.14
274.0631 C5H10F6N3O3- 11 274.0632 -0.45
327.0098 C17H7ClFNO3- 13 327.0104 -1.8
340.9899 C12H5ClF5NO3- 8 340.9884 4.57
372.0167 C15H7ClF4N3O2- 10 372.0168 -0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.9984 163735.9 277
68.9957 182172.1 309
86.0049 121694.2 206
94.0174 17894.4 30
95.025 212383.5 360
103.9952 10091.8 17
113.0156 305498.7 518
115.0311 94264.8 159
130.0663 26281.1 44
156.033 14474.1 24
161.0166 67391.9 114
169.0412 29278.8 49
169.0773 31538.8 53
183.0564 48587.1 82
184.9571 15237.4 25
185.0352 88570.4 150
185.0716 22242.4 37
186.9722 56689.3 96
199.0508 55685.3 94
209.072 66335.7 112
211.0514 132531.9 224
211.9675 358109.2 607
215.0468 28231.1 47
219.9908 89766.6 152
226.0619 79734.5 135
227.0468 22161 37
238.0623 37285.4 63
245.9688 43061.5 73
252.0777 65313.2 110
254.057 588768.5 999
274.0631 111799.4 189
327.0098 25322.9 42
340.9899 26995.3 45
372.0167 21639.4 36
//
