ACCESSION: MSBNK-Eawag-EQ310856
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3108

CH$NAME: Dinotefuran
CH$NAME: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₄O₃
CH$EXACT_MASS: 202.10659
CH$SMILES: [O-][N+](=O)NC(=N/C)\NCC1CCOC1
CH$IUPAC: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
CH$LINK: CAS 165252-70-0
CH$LINK: CHEBI 39184
CH$LINK: PUBCHEM CID:197701
CH$LINK: INCHIKEY YKBZOVFACRVRJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 171124
CH$LINK: COMPTOX DTXSID7034549

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 201.0995
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0993
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 1.9.6

PK$SPLASH: splash10-03di-9000000000-f77f9f5ec38b58c29995
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.76
  61.0043 HN2O2- 1 61.0044 -0.34
  66.0349 C4H4N- 1 66.0349 -0.5
  67.0302 C3H3N2- 1 67.0302 -0.03
  68.0506 C4H6N- 1 68.0506 -0.19
  81.0456 C4H5N2- 1 81.0458 -2.24
  125.0719 C6H9N2O- 1 125.072 -1.01
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0301 113482 67
  61.0043 1669895.4 999
  66.0349 69587 41
  67.0302 9991.2 5
  68.0506 56955 34
  81.0456 6416.1 3
  125.0719 7504.9 4
//