ACCESSION: MSBNK-Eawag-EA294312
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2943
CH$NAME: Flonicamid
CH$NAME: N-(cyanomethyl)-4-(trifluoromethyl)-3-pyridinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H6F3N3O
CH$EXACT_MASS: 229.0463
CH$SMILES: O=C(NCC#N)c1cnccc1C(F)(F)F
CH$IUPAC: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
CH$LINK: CAS
158062-67-0
CH$LINK: CHEBI
39291
CH$LINK: PUBCHEM
CID:9834513
CH$LINK: INCHIKEY
RLQJEEJISHYWON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8010234
CH$LINK: COMPTOX
DTXSID8034611
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0537
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-3af1e62e8f01373838b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0042 C3HF2+ 1 75.0041 1.16
77.0197 C3H3F2+ 1 77.0197 0.09
78.0337 C5H4N+ 1 78.0338 -0.97
79.0417 C5H5N+ 1 79.0417 -0.01
83.024 C3H3N2O+ 1 83.024 0.01
98.0401 C5H5FN+ 1 98.0401 0.57
101.0197 C5H3F2+ 2 101.0197 -0.03
103.0291 C6H3N2+ 1 103.0291 0.05
105.0446 C6H5N2+ 1 105.0447 -1.47
106.0525 C6H6N2+ 1 106.0525 -0.84
108.0245 C6H3FN+ 1 108.0244 0.43
110.0401 C6H5FN+ 1 110.0401 0.06
111.0314 C5H5NO2+ 2 111.0315 -0.45
115.0228 C5H3F2N+ 1 115.0228 0.03
117.0448 C7H5N2+ 1 117.0447 0.73
119.01 C5H2F3+ 1 119.0103 -2.7
121.0259 C5H4F3+ 1 121.026 -0.75
124.0193 C6H3FNO+ 1 124.0193 -0.31
126.0147 C6H2F2N+ 1 126.015 -2
126.0349 C6H5FNO+ 1 126.035 -0.15
128.0307 C6H4F2N+ 1 128.0306 0.14
129.0385 C6H5F2N+ 1 129.0385 0.1
131.024 C7H3N2O+ 1 131.024 0.01
133.0256 C6H4F3+ 1 133.026 -3.09
133.0394 C7H5N2O+ 1 133.0396 -1.87
134.0474 C7H6N2O+ 1 134.0475 -0.11
135.0353 C7H4FN2+ 1 135.0353 -0.24
136.0431 C7H5FN2+ 1 136.0431 0.16
140.0306 C7H4F2N+ 1 140.0306 -0.44
144.0256 C6H4F2NO+ 1 144.0255 0.16
146.0213 C6H3F3N+ 1 146.0212 0.48
147.0291 C6H4F3N+ 1 147.029 0.17
148.0368 C6H5F3N+ 1 148.0369 -0.54
153.0458 C7H6FN2O+ 1 153.0459 -0.38
155.0415 C7H5F2N2+ 1 155.0415 -0.2
156.0255 C7H4F2NO+ 1 156.0255 -0.04
158.0213 C7H3F3N+ 1 158.0212 0.44
160.0369 C7H5F3N+ 1 160.0369 0.19
160.0506 C8H6N3O+ 1 160.0505 0.14
161.0445 C7H6F3N+ 1 161.0447 -1.46
162.046 C8H5FN3+ 1 162.0462 -1.37
163.03 C8H4FN2O+ 1 163.0302 -1.46
164.0317 C6H5F3NO+ 1 164.0318 -0.27
165.026 C8H3F2N2+ 1 165.0259 0.96
170.0283 C7H4F2N2O+ 1 170.0286 -1.71
173.0323 C7H4F3N2+ 1 173.0321 1.04
174.0162 C7H3F3NO+ 1 174.0161 0.26
175.0477 C7H6F3N2+ 1 175.0478 -0.28
176.0318 C7H5F3NO+ 1 176.0318 -0.08
179.0188 C6H4F3NO2+ 1 179.0189 -0.53
181.0405 C3H5F2N5O2+ 2 181.0406 -0.29
183.0364 C8H5F2N2O+ 1 183.0364 -0.36
185.032 C8H4F3N2+ 1 185.0321 -0.37
190.0414 C9H5FN3O+ 1 190.0411 1.65
192.0267 C7H5F3NO2+ 1 192.0267 0.21
203.0428 C8H6F3N2O+ 1 203.0427 0.47
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
75.0042 14142.4 1
77.0197 15433.2 1
78.0337 23130 2
79.0417 234444 23
83.024 18506.5 1
98.0401 2436698.2 239
101.0197 263656 25
103.0291 16573.9 1
105.0446 48915.3 4
106.0525 25411.7 2
108.0245 39683.9 3
110.0401 31419.2 3
111.0314 85495.9 8
115.0228 52547.9 5
117.0448 29251.9 2
119.01 14128.4 1
121.0259 54464 5
124.0193 11550.5 1
126.0147 63821.9 6
126.0349 305241.5 30
128.0307 1618136 159
129.0385 1207432.6 118
131.024 111915.2 11
133.0256 27431 2
133.0394 12714.8 1
134.0474 368104.2 36
135.0353 274583.6 27
136.0431 116095.3 11
140.0306 95158.3 9
144.0256 590450.9 58
146.0213 2992676.1 294
147.0291 773750.5 76
148.0368 10151936.7 999
153.0458 111897 11
155.0415 926442.7 91
156.0255 117548.3 11
158.0213 15638.2 1
160.0369 43363.2 4
160.0506 15873.7 1
161.0445 55190.4 5
162.046 41361.2 4
163.03 91604.1 9
164.0317 322410.4 31
165.026 15609.1 1
170.0283 14551.7 1
173.0323 97733.8 9
174.0162 2542712.3 250
175.0477 250412.8 24
176.0318 3365105.2 331
179.0188 495553.7 48
181.0405 24836.6 2
183.0364 1676653.7 164
185.032 104931.9 10
190.0414 13336 1
192.0267 15203.6 1
203.0428 1759126.5 173
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