ACCESSION: MSBNK-Eawag-EA294313
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0002-1900000000-3e386ac5bce346d46529
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9947 CF3+ 1 68.9947 -0.02
  75.0041 C3HF2+ 1 75.0041 -0.17
  77.0198 C3H3F2+ 1 77.0197 0.22
  78.0338 C5H4N+ 1 78.0338 -0.07
  79.0417 C5H5N+ 1 79.0417 -0.01
  83.024 C3H3N2O+ 1 83.024 0.13
  96.0244 C5H3FN+ 1 96.0244 0.07
  97.032 C5H4FN+ 1 97.0322 -2.36
  98.0401 C5H5FN+ 1 98.0401 0.37
  101.0197 C5H3F2+ 2 101.0197 -0.13
  103.0291 C6H3N2+ 1 103.0291 0.54
  104.0131 C6H2NO+ 1 104.0131 -0.29
  105.0447 C6H5N2+ 1 105.0447 0.15
  106.0526 C6H6N2+ 1 106.0525 0.76
  108.0244 C6H3FN+ 1 108.0244 -0.13
  110.04 C6H5FN+ 1 110.0401 -0.13
  111.0315 C5H5NO2+ 2 111.0315 -0.09
  115.0228 C5H3F2N+ 1 115.0228 -0.32
  117.0447 C7H5N2+ 1 117.0447 0.13
  119.0102 C5H2F3+ 1 119.0103 -0.51
  121.0259 C5H4F3+ 1 121.026 -0.09
  124.0193 C6H3FNO+ 1 124.0193 -0.31
  126.0149 C6H2F2N+ 1 126.015 -0.49
  126.0349 C6H5FNO+ 1 126.035 -0.3
  128.0306 C6H4F2N+ 1 128.0306 0.06
  129.0384 C6H5F2N+ 1 129.0385 -0.21
  131.0238 C7H3N2O+ 1 131.024 -1.21
  133.0259 C6H4F3+ 1 133.026 -0.31
  133.0394 C7H5N2O+ 1 133.0396 -2.1
  134.0474 C7H6N2O+ 1 134.0475 -0.33
  135.0352 C7H4FN2+ 1 135.0353 -0.39
  136.0431 C7H5FN2+ 1 136.0431 -0.5
  140.0306 C7H4F2N+ 1 140.0306 -0.37
  142.0401 C8H4N3+ 1 142.04 0.82
  144.0255 C6H4F2NO+ 1 144.0255 -0.05
  146.0212 C6H3F3N+ 1 146.0212 0.2
  147.029 C6H4F3N+ 1 147.029 -0.1
  148.0368 C6H5F3N+ 1 148.0369 -0.41
  151.0304 C7H4FN2O+ 1 151.0302 0.94
  153.0457 C7H6FN2O+ 1 153.0459 -0.96
  155.0415 C7H5F2N2+ 1 155.0415 -0.39
  156.0253 C7H4F2NO+ 1 156.0255 -1.32
  158.0209 C7H3F3N+ 1 158.0212 -2.03
  160.0362 C7H5F3N+ 1 160.0369 -4.38
  161.0447 C7H6F3N+ 1 161.0447 0.09
  162.0464 C8H5FN3+ 1 162.0462 1.28
  163.0303 C8H4FN2O+ 1 163.0302 0.32
  164.0317 C6H5F3NO+ 1 164.0318 -0.58
  165.026 C8H3F2N2+ 1 165.0259 0.66
  173.032 C7H4F3N2+ 1 173.0321 -0.57
  174.0161 C7H3F3NO+ 1 174.0161 -0.03
  175.0476 C7H6F3N2+ 1 175.0478 -0.91
  176.0317 C7H5F3NO+ 1 176.0318 -0.48
  179.0188 C6H4F3NO2+ 1 179.0189 -0.42
  183.0363 C8H5F2N2O+ 1 183.0364 -0.58
  185.0321 C8H4F3N2+ 1 185.0321 0.17
  203.0423 C8H6F3N2O+ 1 203.0427 -1.94
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  68.9947 20155.9 2
  75.0041 100443.4 14
  77.0198 19858.1 2
  78.0338 97089 14
  79.0417 672587.9 98
  83.024 27323.4 4
  96.0244 42413 6
  97.032 13293.9 1
  98.0401 3766965.3 552
  101.0197 752697.3 110
  103.0291 37476.8 5
  104.0131 90564.1 13
  105.0447 88227.4 12
  106.0526 28596.6 4
  108.0244 100262.4 14
  110.04 26171.6 3
  111.0315 249116.8 36
  115.0228 41400.1 6
  117.0447 31531.8 4
  119.0102 148842.4 21
  121.0259 102698.6 15
  124.0193 44397.7 6
  126.0149 289243.3 42
  126.0349 365939.1 53
  128.0306 1802597.7 264
  129.0384 1087854.2 159
  131.0238 45278.5 6
  133.0259 28651.8 4
  133.0394 21810.1 3
  134.0474 218109.3 32
  135.0352 225100.4 33
  136.0431 135937.4 19
  140.0306 97336.7 14
  142.0401 12415.7 1
  144.0255 463315.3 67
  146.0212 3603894.8 528
  147.029 1052588.5 154
  148.0368 6806697.6 999
  151.0304 12123.9 1
  153.0457 92112.5 13
  155.0415 485596.4 71
  156.0253 71671.3 10
  158.0209 10465.3 1
  160.0362 20172.7 2
  161.0447 80952.2 11
  162.0464 15380.4 2
  163.0303 47811 7
  164.0317 345513.7 50
  165.026 44076.5 6
  173.032 106277.7 15
  174.0161 586967 86
  175.0476 95765.5 14
  176.0317 867696.2 127
  179.0188 691540.5 101
  183.0363 408673.2 59
  185.0321 61345.9 9
  203.0423 160367.1 23
//