ACCESSION: MSBNK-Eawag-EA294301
RECORD_TITLE: Flonicamid; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0uk9-0590000000-5fffd5fbb15e0bdce0eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0284 C6H4F3N+ 1 147.029 -4.59
  148.0369 C6H5F3N+ 1 148.0369 0.54
  174.0162 C7H3F3NO+ 1 174.0161 0.55
  176.0319 C7H5F3NO+ 1 176.0318 0.77
  183.0365 C8H5F2N2O+ 1 183.0364 0.3
  187.0484 C8H6F3N2+ 1 187.0478 3.37
  203.0427 C8H6F3N2O+ 1 203.0427 0.13
  210.047 C9H6F2N3O+ 1 210.0473 -1.88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  147.0284 66944.8 1
  148.0369 276760.3 4
  174.0162 34821585.9 598
  176.0319 783447.3 13
  183.0365 473593.6 8
  187.0484 93616.5 1
  203.0427 58106593.2 999
  210.047 196143.6 3
//