ACCESSION: MSBNK-Eawag-EA294304
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ul0-0590000000-d43a502ac525a8f5e7a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.0401 C5H5FN+ 1 98.0401 0.06
126.0352 C6H5FNO+ 1 126.035 1.84
128.0301 C6H4F2N+ 1 128.0306 -3.84
129.0382 C6H5F2N+ 1 129.0385 -1.84
131.0238 C7H3N2O+ 1 131.024 -1.21
134.0473 C7H6N2O+ 1 134.0475 -1.23
135.0355 C7H4FN2+ 1 135.0353 1.61
144.0254 C6H4F2NO+ 1 144.0255 -0.81
146.0206 C6H3F3N+ 1 146.0212 -4.25
147.029 C6H4F3N+ 1 147.029 -0.24
148.0368 C6H5F3N+ 1 148.0369 -0.2
155.0415 C7H5F2N2+ 1 155.0415 -0.46
162.0466 C8H5FN3+ 2 162.0462 2.52
174.0162 C7H3F3NO+ 1 174.0161 0.32
175.048 C7H6F3N2+ 1 175.0478 1.32
176.0318 C7H5F3NO+ 1 176.0318 -0.08
183.0364 C8H5F2N2O+ 1 183.0364 -0.47
187.0477 C8H6F3N2+ 1 187.0478 -0.1
190.0414 C9H5FN3O+ 1 190.0411 1.76
192.0273 C7H5F3NO2+ 1 192.0267 3.23
201.028 C8H4F3N2O+ 1 201.027 4.76
203.0428 C8H6F3N2O+ 1 203.0427 0.52
210.0474 C9H6F2N3O+ 1 210.0473 0.26
230.0538 C9H7F3N3O+ 1 230.0536 1.03
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
98.0401 88924.3 3
126.0352 44507.1 1
128.0301 92591.2 3
129.0382 124323.5 4
131.0238 49686.9 1
134.0473 277268.9 10
135.0355 40845.9 1
144.0254 112015 4
146.0206 293578.9 10
147.029 112888.1 4
148.0368 5250426.6 191
155.0415 191028.4 6
162.0466 60632.6 2
174.0162 13897348.8 507
175.048 101928.7 3
176.0318 4760570.8 173
183.0364 2379738.2 86
187.0477 44183.1 1
190.0414 90641.4 3
192.0273 29907.1 1
201.028 35864.2 1
203.0428 27355405.5 999
210.0474 66766.4 2
230.0538 16456382.4 600
//
