ACCESSION: MSBNK-LCSB-LU059456
RECORD_TITLE: Diflufenican; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 594
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5369
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5368
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H11F5N2O2
CH$EXACT_MASS: 394.0741
CH$SMILES: FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1
CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
CH$LINK: CAS
83164-33-4
CH$LINK: CHEBI
81824
CH$LINK: KEGG
C18549
CH$LINK: PUBCHEM
CID:91735
CH$LINK: INCHIKEY
WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82834
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 271.9888
MS$FOCUSED_ION: PRECURSOR_M/Z 393.0668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7903404.78125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03dl-2960000000-35c9c85aef5bea12b4b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.86
65.0033 C4HO- 1 65.0033 -0.1
65.9986 C3NO- 1 65.9985 0.98
66.0349 C4H4N- 1 66.0349 -0.31
68.9958 CF3- 1 68.9958 0.23
73.0084 C6H- 1 73.0084 -0.06
74.0036 C5N- 1 74.0036 -0.16
76.0193 C5H2N- 2 76.0193 0.13
88.0193 C6H2N- 2 88.0193 0.3
89.0035 C6HO- 2 89.0033 2.25
92.0142 C5H2NO- 3 92.0142 -0.04
92.9958 C3F3- 2 92.9958 0.66
93.0145 C6H2F- 2 93.0146 -1.14
94.0298 C5H4NO- 3 94.0298 -0.46
96.0255 C5H3FN- 2 96.0255 0.08
98.0035 C7N- 2 98.0036 -0.93
108.0255 C6H3FN- 2 108.0255 0.3
114.035 C8H4N- 3 114.0349 0.63
121.0095 C7H2FO- 4 121.0095 0.12
128.0316 C6H4F2N- 2 128.0317 -0.63
135.0365 C7H4FN2- 2 135.0364 0.78
136.0201 C7H3FNO- 4 136.0204 -2.41
138.0351 C10H4N- 3 138.0349 1.2
140.0153 C6H3FNO2- 3 140.0153 -0.45
141.0158 C7H3F2O- 3 141.0157 0.73
143.0111 C7H2F3- 2 143.0114 -2.35
152.0155 C7H3FNO2- 3 152.0153 0.91
153.046 C10H5N2- 4 153.0458 0.87
159.0364 C9H4FN2- 3 159.0364 0.31
160.0381 C7H5F3N- 4 160.038 0.78
161.0219 C7H4F3O- 3 161.022 -0.69
165.0458 C11H5N2- 4 165.0458 -0.1
172.0194 C13H2N- 4 172.0193 0.53
180.0333 C11H4N2O- 4 180.0329 1.9
181.0408 C11H5N2O- 4 181.0407 0.31
182.0412 C12H5FN- 3 182.0412 0.3
183.012 C14HN- 4 183.0114 3.02
183.0368 C11H4FN2- 3 183.0364 2
185.0334 C8H4F3N2- 4 185.0332 1.02
185.052 C11H6FN2- 3 185.052 -0.13
186.0359 C11H5FNO- 4 186.0361 -1.07
188.0315 C11H4F2N- 3 188.0317 -1.44
192.0256 C13H3FN- 3 192.0255 0.28
195.0365 C12H4FN2- 3 195.0364 0.49
202.0475 C12H6F2N- 3 202.0474 0.44
209.0344 C7H5F4N2O- 4 209.0343 0.43
210.0162 C13H2F2N- 3 210.0161 0.45
212.0318 C13H4F2N- 3 212.0317 0.11
213.047 C12H6FN2O- 4 213.047 0.01
218.0406 C15H5FN- 4 218.0412 -2.73
220.0376 C12H5F3N- 4 220.038 -1.64
222.0352 C17H4N- 4 222.0349 1.45
223.0318 C13H4FN2O- 4 223.0313 2.3
229.042 C12H6FN2O2- 4 229.0419 0.4
230.0222 C13H3F3N- 4 230.0223 -0.29
230.0418 C13H6F2NO- 3 230.0423 -1.94
232.0379 C13H5F3N- 4 232.038 -0.34
235.0253 C12H4F3NO- 3 235.025 1.09
235.0482 C12H6F3N2- 5 235.0489 -2.63
237.046 C17H5N2- 4 237.0458 0.6
242.0421 C14H6F2NO- 3 242.0423 -0.87
243.014 C13H3F2NO2- 5 243.0137 1.06
249.0458 C18H5N2- 4 249.0458 -0.07
250.0289 C13H4F4N- 4 250.0285 1.38
252.044 C13H6F4N- 5 252.0442 -0.55
257.0524 C17H6FN2- 3 257.052 1.33
263.02 C13H4F3NO2- 4 263.02 0.06
263.044 C13H6F3N2O- 3 263.0438 0.85
265.0406 C10H6F5N2O- 4 265.0406 0.23
267.036 C18H5NO2- 5 267.0326 12.81
268.0442 C18H5FN2- 5 268.0442 -0.07
270.0346 C13H5F5N- 4 270.0348 -0.74
288.0512 C15H7F3N2O- 3 288.0516 -1.51
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0035 11990.4 25
65.0033 37186.5 80
65.9986 5908.4 12
66.0349 3234.6 6
68.9958 16009.6 34
73.0084 36147.7 77
74.0036 8371.1 18
76.0193 12092.3 26
88.0193 9252.1 19
89.0035 10466.9 22
92.0142 4931.9 10
92.9958 2488.9 5
93.0145 5538.7 11
94.0298 15863.7 34
96.0255 71851.7 154
98.0035 12187.4 26
108.0255 17915.3 38
114.035 4231.2 9
121.0095 15692.2 33
128.0316 8562.8 18
135.0365 21401.4 46
136.0201 2602.5 5
138.0351 15808.1 34
140.0153 3041.3 6
141.0158 7664 16
143.0111 2811 6
152.0155 10334.5 22
153.046 6858.4 14
159.0364 36038.5 77
160.0381 14452 31
161.0219 35855 77
165.0458 194109.8 417
172.0194 59584.7 128
180.0333 5423.9 11
181.0408 7547.5 16
182.0412 9368.6 20
183.012 4367.4 9
183.0368 7182.1 15
185.0334 6468.9 13
185.052 112521.4 242
186.0359 3516.8 7
188.0315 2429.7 5
192.0256 441250 949
195.0365 20974.1 45
202.0475 5826.8 12
209.0344 4299 9
210.0162 10097.3 21
212.0318 464016 999
213.047 5502 11
218.0406 2712.3 5
220.0376 2425.5 5
222.0352 2481.8 5
223.0318 2771.4 5
229.042 4392 9
230.0222 49708.1 107
230.0418 3370.3 7
232.0379 37335.8 80
235.0253 3108.2 6
235.0482 4736.6 10
237.046 19178.1 41
242.0421 2777 5
243.014 3285 7
249.0458 7551.7 16
250.0289 9159.2 19
252.044 49554.3 106
257.0524 8906 19
263.02 9379.6 20
263.044 5523 11
265.0406 9407.8 20
267.036 7294.3 15
268.0442 7417.1 15
270.0346 33346.8 71
288.0512 2301 4
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