ACCESSION: MSBNK-Eawag-EA294311
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fft-0920000000-50f65accc0df7060aade
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0416 C5H5N+ 1 79.0417 -0.64
83.0239 C3H3N2O+ 1 83.024 -1.31
98.04 C5H5FN+ 1 98.0401 -0.04
101.0198 C5H3F2+ 2 101.0197 0.86
126.035 C6H5FNO+ 1 126.035 0.09
128.0306 C6H4F2N+ 1 128.0306 -0.17
129.0384 C6H5F2N+ 1 129.0385 -0.13
131.0239 C7H3N2O+ 1 131.024 -0.38
134.0474 C7H6N2O+ 1 134.0475 -0.26
135.0353 C7H4FN2+ 1 135.0353 -0.32
136.043 C7H5FN2+ 1 136.0431 -0.57
140.0306 C7H4F2N+ 1 140.0306 -0.16
144.0255 C6H4F2NO+ 1 144.0255 -0.18
146.0212 C6H3F3N+ 1 146.0212 -0.07
147.029 C6H4F3N+ 1 147.029 -0.17
148.0368 C6H5F3N+ 1 148.0369 -0.41
151.0305 C7H4FN2O+ 1 151.0302 1.67
153.0459 C7H6FN2O+ 1 153.0459 0.02
155.0415 C7H5F2N2+ 1 155.0415 -0.14
156.0256 C7H4F2NO+ 1 156.0255 0.47
160.037 C7H5F3N+ 1 160.0369 0.62
160.0504 C8H6N3O+ 1 160.0505 -0.93
161.045 C7H6F3N+ 1 161.0447 1.71
162.0461 C8H5FN3+ 1 162.0462 -0.5
163.0301 C8H4FN2O+ 1 163.0302 -0.78
164.0317 C6H5F3NO+ 1 164.0318 -0.76
173.032 C7H4F3N2+ 1 173.0321 -0.75
174.0162 C7H3F3NO+ 1 174.0161 0.6
175.0477 C7H6F3N2+ 1 175.0478 -0.28
176.0318 C7H5F3NO+ 1 176.0318 0.26
179.0188 C6H4F3NO2+ 1 179.0189 -0.53
181.0405 C3H5F2N5O2+ 2 181.0406 -0.23
183.0364 C8H5F2N2O+ 1 183.0364 -0.09
185.0322 C8H4F3N2+ 1 185.0321 0.44
190.0409 C9H5FN3O+ 1 190.0411 -1.09
192.0269 C7H5F3NO2+ 1 192.0267 1.15
201.0274 C8H4F3N2O+ 1 201.027 2.02
203.0428 C8H6F3N2O+ 1 203.0427 0.52
213.0272 C9H4F3N2O+ 1 213.027 0.78
230.0536 C9H7F3N3O+ 1 230.0536 0.29
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
79.0416 27322.3 3
83.0239 12088.8 1
98.04 561897.9 68
101.0198 44588.8 5
126.035 154599.6 18
128.0306 722415.2 88
129.0384 526591.1 64
131.0239 142389 17
134.0474 369223.6 45
135.0353 126012.5 15
136.043 34149.6 4
140.0306 34165.2 4
144.0255 310414 38
146.0212 1027524.9 126
147.029 255579.8 31
148.0368 8142832.6 999
151.0305 19771.6 2
153.0459 65519.7 8
155.0415 706530.3 86
156.0256 50923.8 6
160.037 18274.6 2
160.0504 15057 1
161.045 12891.6 1
162.0461 53546.6 6
163.0301 73607.1 9
164.0317 82839.5 10
173.032 51068 6
174.0162 5795481.7 711
175.0477 332066 40
176.0318 5394515.5 661
179.0188 195991.4 24
181.0405 48597.9 5
183.0364 2972705.4 364
185.0322 60022.2 7
190.0409 26358.5 3
192.0269 38111.8 4
201.0274 22417.4 2
203.0428 8086542.6 992
213.0272 19675.4 2
230.0536 1057360.1 129
//
