ACCESSION: MSBNK-Eawag-EQ01159307
RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0fb9-9700000000-917dac1be21a221c75a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 2 63.0229 0.66
65.0386 C5H5+ 2 65.0386 -0.09
66.0465 C5H6+ 2 66.0464 1.6
74.0151 C6H2+ 2 74.0151 -0.31
75.0229 C6H3+ 2 75.0229 -0.44
76.0185 C5H2N+ 1 76.0182 4.28
76.0307 C6H4+ 2 76.0308 -0.17
77.0386 C6H5+ 2 77.0386 0
78.0338 C5H4N+ 1 78.0338 0.19
86.9634 C3ClO+ 2 86.9632 2.14
88.031 C7H4+ 1 88.0308 2.75
89.0386 C7H5+ 2 89.0386 0.1
90.0464 C7H6+ 2 90.0464 -0.38
91.0545 C7H7+ 1 91.0542 3.01
94.0416 C6H6O+ 2 94.0413 3.39
95.0492 C6H7O+ 3 95.0491 0.4
96.0442 C5H6NO+ 1 96.0444 -1.47
102.0343 C7H4N+ 1 102.0338 4.63
102.0464 C8H6+ 3 102.0464 0.05
103.0416 C7H5N+ 1 103.0417 -0.07
103.0543 C8H7+ 3 103.0542 0.94
104.0499 C7H6N+ 1 104.0495 3.83
105.0447 C6H5N2+ 1 105.0447 -0.45
108.984 C6H2Cl+ 2 108.984 0.01
114.0341 C8H4N+ 2 114.0338 2.18
115.0418 C8H5N+ 2 115.0417 1.64
115.0543 C4H6FN3+ 3 115.054 2.49
130.0399 C7H4N3+ 3 130.04 -0.53
132.0444 C8H6NO+ 3 132.0444 0.36
189.0698 C15H9+ 5 189.0699 -0.36
202.0783 C8H10F2N3O+ 8 202.0786 -1.7
214.0652 C16H8N+ 6 214.0651 0.45
216.0811 C16H10N+ 4 216.0808 1.44
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
63.023 106155.5 76
65.0386 46200.3 33
66.0465 20893 15
74.0151 71521.9 51
75.0229 106716.3 76
76.0185 34605.7 24
76.0307 392817 282
77.0386 1244824.2 893
78.0338 297038.5 213
86.9634 30535.4 21
88.031 40153.3 28
89.0386 476783.9 342
90.0464 169203.1 121
91.0545 17947.8 12
94.0416 21562.3 15
95.0492 444382 319
96.0442 71093.7 51
102.0343 107434.9 77
102.0464 1391341.5 999
103.0416 32386.4 23
103.0543 99675.7 71
104.0499 35570.5 25
105.0447 396582.2 284
108.984 128827.7 92
114.0341 39376.7 28
115.0418 162209.9 116
115.0543 94210.2 67
130.0399 77619.9 55
132.0444 270813.7 194
189.0698 26908.1 19
202.0783 228929.2 164
214.0652 43813.7 31
216.0811 31806.5 22
//
