ACCESSION: MSBNK-Eawag-EQ01159305
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-01q9-1900000000-1db47663417da3f66bb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 2 77.0386 0
78.0337 C5H4N+ 1 78.0338 -1.28
90.0467 C7H6+ 1 90.0464 2.92
94.0415 C6H6O+ 3 94.0413 1.61
95.0491 C6H7O+ 2 95.0491 -0.41
96.0443 C5H6NO+ 1 96.0444 -0.44
102.0338 C7H4N+ 1 102.0338 0.15
102.0464 C8H6+ 3 102.0464 -0.1
103.0542 C8H7+ 3 103.0542 -0.24
104.0497 C7H6N+ 1 104.0495 1.93
105.0447 C6H5N2+ 1 105.0447 0.06
106.0285 C6H4NO+ 1 106.0287 -2.18
107.0489 C2H6FN3O+ 2 107.0489 -0.6
115.0422 C8H5N+ 1 115.0417 4.56
116.0494 F5H7N+ 2 116.0493 0.39
130.0649 CH9F5N+ 2 130.065 -0.29
132.0443 C8H6NO+ 3 132.0444 -0.56
150.0546 F5H9NO2+ 3 150.0548 -1.16
160.0389 CH7F5NO2+ 3 160.0391 -1.3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
77.0386 749137.4 287
78.0337 175220.4 67
90.0467 60691 23
94.0415 23240.4 8
95.0491 320885 123
96.0443 133813 51
102.0338 44264.6 17
102.0464 330597.8 127
103.0542 564599 216
104.0497 122987.3 47
105.0447 341072.7 131
106.0285 22427.5 8
107.0489 27265.3 10
115.0422 93447.8 35
116.0494 75343.3 28
130.0649 164611.8 63
132.0443 2599424 999
150.0546 47028 18
160.0389 2539564 975
//
