ACCESSION: MSBNK-Eawag-EQ01159355
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.362 min
MS$FOCUSED_ION: BASE_PEAK 311.1686
MS$FOCUSED_ION: PRECURSOR_M/Z 554.0478
MS$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: splash10-02t9-9510000000-fe5c37217ff40bfa8fc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0147 C3HN2- 1 65.0145 2.03
65.9985 C3NO- 1 65.9985 -0.52
67.0302 C3H3N2- 1 67.0302 1.16
68.9957 CF3- 1 68.9958 -0.71
76.0006 C2F2N- 1 76.0004 2.48
86.0047 C3HFNO- 1 86.0048 -0.48
94.0173 C4H2N2O- 1 94.0173 0.09
95.0251 C4H3N2O- 2 95.0251 0.44
103.9953 C3F2NO- 1 103.9953 -0.46
113.0156 C4H2FN2O- 2 113.0157 -0.49
115.0314 C4H4FN2O- 3 115.0313 1.11
116.0508 C8H6N- 2 116.0506 1.6
130.066 CH9F5N- 2 130.0661 -0.4
142.03 C9H4NO- 3 142.0298 0.89
144.9619 C6H3Cl2- 3 144.9617 1.46
161.0169 C5H3F2N2O2- 6 161.0168 0.76
167.0611 C3H8F5N2- 3 167.0613 -1.4
168.046 C11H6NO- 6 168.0455 2.98
169.0403 C10H5N2O- 3 169.0407 -2.32
169.9568 C7H2Cl2N- 3 169.957 -0.85
183.0564 C11H7N2O- 5 183.0564 0.01
185.0353 C2H6F5N2O2- 6 185.0355 -0.88
199.051 C8H11ClF3- 8 199.0507 1.5
211.9676 C9H4Cl2NO- 8 211.9675 0.24
219.9904 C7F4N2O2- 8 219.9901 1.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0147 12943.6 31
65.9985 407605.8 999
67.0302 28493.1 69
68.9957 234314.5 574
76.0006 21914.7 53
86.0047 49172.8 120
94.0173 63251.1 155
95.0251 247463.5 606
103.9953 15890.6 38
113.0156 213327.3 522
115.0314 9479.5 23
116.0508 16690.8 40
130.066 16314.2 39
142.03 18766 45
144.9619 20291 49
161.0169 10002.1 24
167.0611 41680.4 102
168.046 16743.1 41
169.0403 41332.4 101
169.9568 81368.3 199
183.0564 32220.3 78
185.0353 58967.6 144
199.051 18400.8 45
211.9676 199292.4 488
219.9904 25383.8 62
//
