ACCESSION: MSBNK-Eawag-EA294306
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-0900000000-077161cc8e3859a09630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9944 CF3+ 1 68.9947 -4.07
75.004 C3HF2+ 1 75.0041 -1.24
79.0416 C5H5N+ 1 79.0417 -0.13
98.04 C5H5FN+ 1 98.0401 -0.14
101.0197 C5H3F2+ 2 101.0197 -0.23
103.0288 C6H3N2+ 1 103.0291 -2.86
104.0131 C6H2NO+ 1 104.0131 0.1
105.0446 C6H5N2+ 1 105.0447 -1.47
106.0529 C6H6N2+ 1 106.0525 3.59
108.024 C6H3FN+ 1 108.0244 -3.92
110.0402 C6H5FN+ 1 110.0401 1.06
111.0318 C5H5NO2+ 2 111.0315 3.06
115.0229 C5H3F2N+ 1 115.0228 1.07
117.045 C7H5N2+ 1 117.0447 2.35
119.0105 C5H2F3+ 1 119.0103 1.17
121.0261 C5H4F3+ 1 121.026 1.23
126.0152 C6H2F2N+ 1 126.015 1.33
126.0349 C6H5FNO+ 1 126.035 -0.46
128.0306 C6H4F2N+ 1 128.0306 -0.33
129.0385 C6H5F2N+ 1 129.0385 0.02
131.0239 C7H3N2O+ 1 131.024 -0.76
134.0474 C7H6N2O+ 1 134.0475 -0.26
135.0352 C7H4FN2+ 1 135.0353 -0.76
136.043 C7H5FN2+ 1 136.0431 -0.57
140.0308 C7H4F2N+ 1 140.0306 1.27
144.0255 C6H4F2NO+ 1 144.0255 -0.18
146.0212 C6H3F3N+ 1 146.0212 -0.07
147.029 C6H4F3N+ 1 147.029 -0.58
148.0368 C6H5F3N+ 1 148.0369 -0.07
153.0458 C7H6FN2O+ 1 153.0459 -0.38
155.0415 C7H5F2N2+ 1 155.0415 -0.14
156.0253 C7H4F2NO+ 1 156.0255 -1.52
160.0365 C7H5F3N+ 1 160.0369 -2.38
161.0447 C7H6F3N+ 1 161.0447 0.34
162.046 C8H5FN3+ 1 162.0462 -1.31
163.0299 C8H4FN2O+ 1 163.0302 -2.07
164.0317 C6H5F3NO+ 1 164.0318 -0.58
165.0266 C8H3F2N2+ 2 165.0259 4.18
170.0284 C7H4F2N2O+ 1 170.0286 -1.3
173.0322 C7H4F3N2+ 1 173.0321 0.58
174.0159 C7H3F3NO+ 1 174.0161 -1.06
175.0478 C7H6F3N2+ 1 175.0478 0.4
176.0317 C7H5F3NO+ 1 176.0318 -0.37
179.0189 C6H4F3NO2+ 1 179.0189 -0.02
183.0363 C8H5F2N2O+ 1 183.0364 -0.58
185.0322 C8H4F3N2+ 1 185.0321 0.49
203.0428 C8H6F3N2O+ 1 203.0427 0.47
230.0537 C9H7F3N3O+ 1 230.0536 0.6
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
68.9944 39503.1 2
75.004 31701.8 1
79.0416 537670.2 28
98.04 4478904.9 237
101.0197 524619.5 27
103.0288 32739.6 1
104.0131 39876.5 2
105.0446 115238.6 6
106.0529 46474.5 2
108.024 49240 2
110.0402 48213.5 2
111.0318 101806.7 5
115.0229 108105.6 5
117.045 40719.6 2
119.0105 45565 2
121.0261 116779.4 6
126.0152 76977.8 4
126.0349 630513.6 33
128.0306 3126562.5 165
129.0385 2126915.5 112
131.0239 202104.9 10
134.0474 645554.4 34
135.0352 451946.6 23
136.043 258660.4 13
140.0308 146402.1 7
144.0255 981918 52
146.0212 5731360 304
147.029 1361286.8 72
148.0368 18822117.2 999
153.0458 221383.4 11
155.0415 1716416.2 91
156.0253 193698.5 10
160.0365 65172.3 3
161.0447 88702 4
162.046 88984.3 4
163.0299 178458.6 9
164.0317 619328.9 32
165.0266 57640.4 3
170.0284 45618.6 2
173.0322 154157.4 8
174.0159 4219244.8 223
175.0478 503549.4 26
176.0317 5902165.5 313
179.0189 941230.5 49
183.0363 2869985.3 152
185.0322 215783.4 11
203.0428 3022400.8 160
230.0537 76083.1 4
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