ACCESSION: MSBNK-Eawag-EQ01159304
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-03di-0900000000-843460211026508da527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 2 77.0386 -0.7
78.0339 C5H4N+ 1 78.0338 0.38
79.0538 CH6FN3+ 1 79.054 -3.15
95.0493 C6H7O+ 3 95.0491 1.28
96.0442 C5H6NO+ 1 96.0444 -1.95
102.0467 C8H6+ 3 102.0464 2.96
103.0541 C8H7+ 3 103.0542 -0.84
104.0494 C7H6N+ 1 104.0495 -0.86
105.0447 C6H5N2+ 1 105.0447 -0.67
107.049 C2H6FN3O+ 2 107.0489 0.47
115.054 C4H6FN3+ 3 115.054 0.17
130.0649 CH9F5N+ 2 130.065 -0.52
132.0443 C8H6NO+ 3 132.0444 -0.33
143.0491 C10H7O+ 4 143.0491 -0.41
150.0547 F5H9NO2+ 3 150.0548 -0.75
160.0391 CH7F5NO2+ 4 160.0391 -0.53
172.9554 C2H2Cl2FN3O+ 3 172.9553 0.16
319.0349 C8H15Cl2F4NO3+ 7 319.036 -3.37
320.0435 C18H5F3N3+ 8 320.043 1.44
400.0117 C18H11Cl2F3NO2+ 6 400.0113 0.83
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
77.0385 187308.8 35
78.0339 39009.9 7
79.0538 21326.5 4
95.0493 89468.9 16
96.0442 33661.1 6
102.0467 52153.6 9
103.0541 433332.1 82
104.0494 65746.8 12
105.0447 100767.8 19
107.049 39294.2 7
115.054 28090 5
130.0649 347655.7 65
132.0443 1518509.9 287
143.0491 147659.5 27
150.0547 32356.3 6
160.0391 5274120 999
172.9554 260666.5 49
319.0349 31459.5 5
320.0435 75782.6 14
400.0117 527696.6 99
//
