ACCESSION: MSBNK-Eawag-EA294305
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fft-0920000000-c86c4b967f45a5679f56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0414 C5H5N+ 1 79.0417 -3.68
98.04 C5H5FN+ 1 98.0401 -0.24
115.0223 C5H3F2N+ 1 115.0228 -4.67
126.035 C6H5FNO+ 1 126.035 0.41
128.0306 C6H4F2N+ 1 128.0306 -0.02
129.0385 C6H5F2N+ 1 129.0385 0.02
131.0238 C7H3N2O+ 1 131.024 -1.29
134.0474 C7H6N2O+ 1 134.0475 -0.4
135.0352 C7H4FN2+ 1 135.0353 -0.69
136.0431 C7H5FN2+ 1 136.0431 -0.13
140.0313 C7H4F2N+ 2 140.0306 4.7
144.0257 C6H4F2NO+ 1 144.0255 0.72
146.0213 C6H3F3N+ 1 146.0212 0.41
147.0291 C6H4F3N+ 1 147.029 0.1
148.0369 C6H5F3N+ 1 148.0369 0.34
153.0458 C7H6FN2O+ 1 153.0459 -0.51
155.0415 C7H5F2N2+ 1 155.0415 -0.07
156.0249 C7H4F2NO+ 1 156.0255 -3.89
160.0376 C7H5F3N+ 1 160.0369 4.37
162.0465 C8H5FN3+ 1 162.0462 1.59
163.0302 C8H4FN2O+ 1 163.0302 -0.23
164.0317 C6H5F3NO+ 1 164.0318 -0.27
173.0315 C7H4F3N2+ 1 173.0321 -3.75
174.0162 C7H3F3NO+ 1 174.0161 0.14
175.0478 C7H6F3N2+ 1 175.0478 0.06
176.0318 C7H5F3NO+ 1 176.0318 -0.08
179.0188 C6H4F3NO2+ 1 179.0189 -0.25
183.0364 C8H5F2N2O+ 1 183.0364 -0.25
185.0317 C8H4F3N2+ 1 185.0321 -2.16
190.042 C9H5FN3O+ 1 190.0411 4.86
192.0269 C7H5F3NO2+ 1 192.0267 0.89
203.0428 C8H6F3N2O+ 1 203.0427 0.67
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
79.0414 73860.5 4
98.04 1208643.2 78
115.0223 36805 2
126.035 207835.6 13
128.0306 1184559.9 76
129.0385 1055774.7 68
131.0238 205689.9 13
134.0474 660482.4 42
135.0352 173377.8 11
136.0431 83141.5 5
140.0313 55527.1 3
144.0257 582788.8 37
146.0213 1878665.6 121
147.0291 535419.5 34
148.0369 15393736.8 999
153.0458 151231.1 9
155.0415 1276903.4 82
156.0249 101661.1 6
160.0376 53327.6 3
162.0465 83047.4 5
163.0302 130659.2 8
164.0317 186712.7 12
173.0315 54764.4 3
174.0162 11051548.2 717
175.0478 507647.2 32
176.0318 10020294.1 650
179.0188 361709.4 23
183.0364 5523153.4 358
185.0317 120520.4 7
190.042 73272.9 4
192.0269 43982.9 2
203.0428 15145756.4 982
//
