ACCESSION: MSBNK-Eawag-EA294310
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ue9-0590000000-0b0c4bbdaa123c74f1ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.0403 C5H5FN+ 1 98.0401 2.92
126.035 C6H5FNO+ 1 126.035 0.17
128.0308 C6H4F2N+ 1 128.0306 1.16
129.0384 C6H5F2N+ 1 129.0385 -0.83
131.024 C7H3N2O+ 1 131.024 0.16
134.0475 C7H6N2O+ 1 134.0475 0.27
135.0353 C7H4FN2+ 1 135.0353 -0.09
144.0257 C6H4F2NO+ 1 144.0255 1
146.0213 C6H3F3N+ 1 146.0212 0.27
147.029 C6H4F3N+ 1 147.029 -0.58
148.0369 C6H5F3N+ 1 148.0369 0.47
155.0415 C7H5F2N2+ 1 155.0415 -0.26
162.0463 C8H5FN3+ 1 162.0462 0.73
163.0301 C8H4FN2O+ 1 163.0302 -0.6
174.0162 C7H3F3NO+ 1 174.0161 0.6
175.0478 C7H6F3N2+ 1 175.0478 -0.05
176.0318 C7H5F3NO+ 1 176.0318 0.37
179.0195 C6H4F3NO2+ 1 179.0189 3.77
183.0365 C8H5F2N2O+ 1 183.0364 0.24
190.0408 C9H5FN3O+ 1 190.0411 -1.51
192.0271 C7H5F3NO2+ 1 192.0267 2.19
201.0272 C8H4F3N2O+ 1 201.027 0.98
203.0427 C8H6F3N2O+ 1 203.0427 -0.07
210.0472 C9H6F2N3O+ 1 210.0473 -0.83
230.0537 C9H7F3N3O+ 1 230.0536 0.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
98.0403 20688.7 1
126.035 37268.9 2
128.0308 75669.3 4
129.0384 61634.9 3
131.024 47964.7 2
134.0475 206721.7 12
135.0353 29869.7 1
144.0257 60667.7 3
146.0213 183011.9 10
147.029 71218.2 4
148.0369 3525585.9 205
155.0415 154339.4 8
162.0463 21382.7 1
163.0301 20817 1
174.0162 8463365.3 492
175.0478 86525.2 5
176.0318 2979617.1 173
179.0195 18368.6 1
183.0365 1539472.9 89
190.0408 52133.3 3
192.0271 21662.4 1
201.0272 35525.9 2
203.0427 17158101.3 999
210.0472 37656.3 2
230.0537 9935531.4 578
//
