ACCESSION: MSBNK-Eawag-EQ01159306
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0fai-4900000000-8026d3ee60e6825c21c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 2 63.0229 -1.22
65.0386 C5H5+ 2 65.0386 0.61
75.023 C6H3+ 2 75.0229 1.59
76.0307 C6H4+ 2 76.0308 -0.47
77.0385 C6H5+ 2 77.0386 -0.4
78.0338 C5H4N+ 1 78.0338 -0.2
79.0541 CH6FN3+ 2 79.054 0.72
89.0386 C7H5+ 2 89.0386 0.27
90.0464 C7H6+ 2 90.0464 -0.21
91.0542 C7H7+ 2 91.0542 0.24
94.0412 C6H6O+ 2 94.0413 -0.83
95.0491 C6H7O+ 2 95.0491 -0.01
96.0444 C5H6NO+ 2 96.0444 0.52
102.0342 C7H4N+ 1 102.0338 3.21
102.0464 C8H6+ 3 102.0464 -0.03
103.0413 C7H5N+ 1 103.0417 -3.1
103.0543 C8H7+ 3 103.0542 0.35
104.0494 C7H6N+ 1 104.0495 -0.35
105.0447 C6H5N2+ 1 105.0447 -0.16
106.0285 C6H4NO+ 1 106.0287 -1.9
115.0416 C8H5N+ 2 115.0417 -0.41
115.0541 C4H6FN3+ 3 115.054 0.37
116.0492 F5H7N+ 2 116.0493 -1.13
130.0399 C7H4N3+ 3 130.04 -0.53
130.0649 CH9F5N+ 2 130.065 -0.88
132.0443 C8H6NO+ 3 132.0444 -0.33
143.0492 C10H7O+ 4 143.0491 0.13
144.961 CClF2N2O2+ 3 144.9611 -0.43
160.0387 CH7F5NO2+ 4 160.0391 -2.63
172.9552 C2H2Cl2FN3O+ 3 172.9553 -0.72
202.0785 C8H10F2N3O+ 8 202.0786 -0.72
203.0859 C16H11+ 7 203.0855 1.91
216.0812 C16H10N+ 5 216.0808 2
250.0406 C8H10ClF5N+ 12 250.0416 -4
319.0361 C8H15Cl2F4NO3+ 9 319.036 0.46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
63.0228 16129.6 8
65.0386 24729 13
75.023 27379.9 14
76.0307 28670.5 15
77.0385 1255377.5 684
78.0338 284566.4 155
79.0541 23020.4 12
89.0386 159247.8 86
90.0464 125814.1 68
91.0542 19763.2 10
94.0412 51123.1 27
95.0491 568100.4 309
96.0444 181164.7 98
102.0342 95400.9 51
102.0464 875811.4 477
103.0413 24292.5 13
103.0543 389737.9 212
104.0494 66843 36
105.0447 543230.5 296
106.0285 49896.6 27
115.0416 141145.4 76
115.0541 98303.9 53
116.0492 135435.9 73
130.0399 156536.7 85
130.0649 99349.3 54
132.0443 1833290.1 999
143.0492 24397.7 13
144.961 24833.6 13
160.0387 707916.6 385
172.9552 181672 98
202.0785 60867.4 33
203.0859 135498.1 73
216.0812 29507.3 16
250.0406 20946 11
319.0361 27075.9 14
//
