ACCESSION: MSBNK-Eawag-EA294307
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0002-2900000000-fc9015f890ec4a325e63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0041 C3HF2+ 1 75.0041 0.09
77.0199 C3H3F2+ 1 77.0197 2.3
78.0339 C5H4N+ 1 78.0338 0.7
79.0417 C5H5N+ 1 79.0417 0.25
83.0242 C3H3N2O+ 1 83.024 2.3
96.0244 C5H3FN+ 1 96.0244 -0.46
97.0323 C5H4FN+ 1 97.0322 0.53
98.0401 C5H5FN+ 1 98.0401 0.37
101.0197 C5H3F2+ 2 101.0197 -0.03
103.0292 C6H3N2+ 1 103.0291 1.32
104.0132 C6H2NO+ 1 104.0131 1.25
105.0449 C6H5N2+ 1 105.0447 2.05
108.0244 C6H3FN+ 1 108.0244 -0.22
110.0397 C6H5FN+ 1 110.0401 -3.4
111.0314 C5H5NO2+ 2 111.0315 -0.36
115.0229 C5H3F2N+ 1 115.0228 0.64
119.0102 C5H2F3+ 1 119.0103 -1.1
121.026 C5H4F3+ 1 121.026 0.73
124.0194 C6H3FNO+ 1 124.0193 0.58
126.0151 C6H2F2N+ 1 126.015 0.78
126.035 C6H5FNO+ 1 126.035 0.17
128.0306 C6H4F2N+ 1 128.0306 -0.17
129.0385 C6H5F2N+ 1 129.0385 -0.05
131.0236 C7H3N2O+ 1 131.024 -3.12
133.0264 C6H4F3+ 1 133.026 3.15
134.0475 C7H6N2O+ 1 134.0475 -0.03
135.0352 C7H4FN2+ 1 135.0353 -0.69
136.0431 C7H5FN2+ 1 136.0431 0.09
140.0308 C7H4F2N+ 1 140.0306 1.27
142.0399 C8H4N3+ 1 142.04 -0.73
144.0255 C6H4F2NO+ 1 144.0255 -0.12
146.0212 C6H3F3N+ 1 146.0212 0.07
147.029 C6H4F3N+ 1 147.029 -0.1
148.0368 C6H5F3N+ 1 148.0369 -0.07
153.0457 C7H6FN2O+ 1 153.0459 -1.03
155.0416 C7H5F2N2+ 1 155.0415 0.12
156.0254 C7H4F2NO+ 1 156.0255 -0.94
161.0448 C7H6F3N+ 1 161.0447 0.96
162.0461 C8H5FN3+ 1 162.0462 -0.75
163.0301 C8H4FN2O+ 1 163.0302 -0.41
164.0317 C6H5F3NO+ 1 164.0318 -0.21
173.0324 C7H4F3N2+ 1 173.0321 1.62
174.0157 C7H3F3NO+ 1 174.0161 -2.15
175.0477 C7H6F3N2+ 1 175.0478 -0.4
176.0316 C7H5F3NO+ 1 176.0318 -0.82
179.0188 C6H4F3NO2+ 1 179.0189 -0.25
183.0362 C8H5F2N2O+ 1 183.0364 -1.18
185.0323 C8H4F3N2+ 1 185.0321 0.98
203.0433 C8H6F3N2O+ 1 203.0427 2.94
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
75.0041 169827 11
77.0199 33429.6 2
78.0339 216364.4 15
79.0417 1385677.7 97
83.0242 53261.8 3
96.0244 46063.4 3
97.0323 36779.6 2
98.0401 7966626.5 559
101.0197 1433869.1 100
103.0292 54882.5 3
104.0132 138174.1 9
105.0449 125771.6 8
108.0244 185935.5 13
110.0397 60352.2 4
111.0314 534883.2 37
115.0229 108835.5 7
119.0102 296793.2 20
121.026 163477.3 11
124.0194 73757.7 5
126.0151 410017.9 28
126.035 710703.3 49
128.0306 3495875.6 245
129.0385 2071583.7 145
131.0236 77880.4 5
133.0264 37147.4 2
134.0475 438583.6 30
135.0352 436202.8 30
136.0431 238431.1 16
140.0308 192579.5 13
142.0399 35650.4 2
144.0255 951944 66
146.0212 6997819.6 491
147.029 2165577.5 152
148.0368 14220036.1 999
153.0457 212454.9 14
155.0416 945793.5 66
156.0254 170185.8 11
161.0448 167166.9 11
162.0461 53962.8 3
163.0301 103541.4 7
164.0317 658892.5 46
173.0324 168027.8 11
174.0157 1090456.5 76
175.0477 189123.7 13
176.0316 1542303.9 108
179.0188 1371367.2 96
183.0362 776298.2 54
185.0323 177061.4 12
203.0433 423242.8 29
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