ACCESSION: MSBNK-Eawag-EQ01159354
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586
AC$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: splash10-03xr-9750000000-c8a815da08b890e657e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0144 C3HN2- 1 65.0145 -1.73
65.9985 C3NO- 1 65.9985 -0.29
67.0303 C3H3N2- 1 67.0302 2.53
68.0142 C3H2NO- 1 68.0142 0.51
68.9957 CF3- 1 68.9958 -0.16
76.0005 C2F2N- 1 76.0004 0.47
86.0047 C3HFNO- 1 86.0048 -0.39
94.0173 C4H2N2O- 2 94.0173 0.82
95.0251 C4H3N2O- 1 95.0251 0.12
103.9954 C3F2NO- 2 103.9953 0.86
113.0157 C4H2FN2O- 2 113.0157 0.05
115.0308 C4H4FN2O- 1 115.0313 -4.26
116.0506 C8H6N- 2 116.0506 0.15
130.0664 C9H8N- 2 130.0662 1.19
132.0455 C8H6NO- 3 132.0455 0.22
144.9618 C6H3Cl2- 3 144.9617 0.2
161.017 C5H3F2N2O2- 5 161.0168 1.05
167.0612 C3H8F5N2- 3 167.0613 -0.58
168.0458 C11H6NO- 6 168.0455 1.8
169.0772 C11H9N2- 2 169.0771 0.61
169.9569 C7H2Cl2N- 3 169.957 -0.68
183.057 C5H12ClF4- 7 183.0569 0.21
185.0355 C2H6F5N2O2- 6 185.0355 0.03
185.071 C6H9F4N2- 2 185.0707 1.54
199.051 C8H11ClF3- 7 199.0507 1.66
209.0721 C13H9N2O- 6 209.072 0.41
211.9675 C9H4Cl2NO- 8 211.9675 -0.2
213.0668 C4H10F5N2O2- 7 213.0668 0.12
215.0467 C11H7N2O3- 7 215.0462 2.2
219.99 C7F4N2O2- 5 219.9901 -0.52
226.0621 C4H9F5N3O2- 7 226.062 0.07
238.0622 C10H10F4O2- 10 238.0622 -0.04
252.0776 C6H11F5N3O2- 7 252.0777 -0.52
266.0365 C11H9ClF4N- 12 266.0365 -0.01
327.0104 C17H7ClFNO3- 10 327.0104 0.07
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0144 13222.8 33
65.9985 267532.5 674
67.0303 17337.1 43
68.0142 9246 23
68.9957 221566.1 558
76.0005 11150.4 28
86.0047 88074.6 222
94.0173 59440 149
95.0251 268902.4 677
103.9954 19387.6 48
113.0157 262809.5 662
115.0308 36782.7 92
116.0506 14005 35
130.0664 42496.9 107
132.0455 51640.9 130
144.9618 16655.8 41
161.017 27872.5 70
167.0612 53861.6 135
168.0458 14794 37
169.0772 20324.5 51
169.9569 35705.9 90
183.057 41025.1 103
185.0355 106208.6 267
185.071 13446.5 33
199.051 45301.7 114
209.0721 17305.9 43
211.9675 396278.9 999
213.0668 28635.6 72
215.0467 11617.9 29
219.99 54722.3 137
226.0621 50631.8 127
238.0622 23069.5 58
252.0776 9172 23
266.0365 10523.8 26
327.0104 14545.1 36
//
