ACCESSION: MSBNK-Eawag-EQ01159308
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0fb9-9400000000-e1df5eeacc81314d51f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0151 C5H2+ 2 62.0151 0.16
63.0229 C5H3+ 2 63.0229 -1.16
64.0308 C5H4+ 2 64.0308 0.07
65.0387 C5H5+ 1 65.0386 2.14
74.0151 C6H2+ 2 74.0151 -0.1
75.023 C6H3+ 2 75.0229 0.58
76.0185 C5H2N+ 1 76.0182 3.98
76.0307 C6H4+ 2 76.0308 -0.67
77.0386 C6H5+ 2 77.0386 -0.2
78.0338 C5H4N+ 1 78.0338 -0.89
78.0466 C6H6+ 1 78.0464 2.6
86.9633 C3ClO+ 1 86.9632 0.47
87.0231 C7H3+ 2 87.0229 2.22
88.0309 C7H4+ 2 88.0308 1.97
89.0386 C7H5+ 2 89.0386 0.01
90.0464 C7H6+ 2 90.0464 -0.21
94.0414 C6H6O+ 3 94.0413 1.28
95.0492 C6H7O+ 3 95.0491 1.04
96.0446 C5H6NO+ 2 96.0444 2.34
102.0464 C8H6+ 3 102.0464 -0.25
103.0416 C7H5N+ 1 103.0417 -0.96
103.0547 C8H7+ 2 103.0542 4.35
105.0448 C6H5N2+ 1 105.0447 0.27
108.9839 C6H2Cl+ 2 108.984 -0.48
114.0338 C8H4N+ 2 114.0338 0.17
115.0419 C8H5N+ 2 115.0417 1.91
115.0544 C4H6FN3+ 3 115.054 2.96
116.0492 F5H7N+ 2 116.0493 -1
144.9609 CClF2N2O2+ 3 144.9611 -1.17
202.0783 C8H10F2N3O+ 9 202.0786 -1.47
214.0661 C16H8N+ 6 214.0651 4.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
62.0151 43873.1 55
63.0229 267769.4 338
64.0308 32059.6 40
65.0387 48166.5 60
74.0151 350495.8 442
75.023 172638 218
76.0185 69451.7 87
76.0307 744527 940
77.0386 556061.6 702
78.0338 125139.9 158
78.0466 14616.9 18
86.9633 44457.9 56
87.0231 34741.2 43
88.0309 50599 63
89.0386 616962.7 779
90.0464 81681.6 103
94.0414 20348.6 25
95.0492 170436.5 215
96.0446 14205.4 17
102.0464 790799.4 999
103.0416 16168.2 20
103.0547 23431.4 29
105.0448 163254.1 206
108.9839 281808.5 356
114.0338 53107.4 67
115.0419 40918.6 51
115.0544 36246.9 45
116.0492 113328.9 143
144.9609 34006.4 42
202.0783 158368.5 200
214.0661 43354.2 54
//
