ACCESSION: MSBNK-Eawag-EQ310854
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-7650fa321f6d8788144c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.76
  61.0043 HN2O2- 1 61.0044 -0.51
  66.0349 C4H4N- 1 66.0349 -0.04
  67.0302 C3H3N2- 1 67.0302 -0.32
  68.0506 C4H6N- 1 68.0506 -0.33
  73.0407 C2H5N2O- 1 73.0407 -0.63
  80.0506 C5H6N- 1 80.0506 -0.03
  82.0298 C4H4NO- 1 82.0298 0.03
  82.0662 C5H8N- 1 82.0662 0.21
  98.0612 C5H8NO- 1 98.0611 0.33
  108.0455 C6H6NO- 1 108.0455 0.12
  109.0771 C6H9N2- 1 109.0771 -0.2
  125.072 C6H9N2O- 1 125.072 -0.45
  139.0876 C7H11N2O- 1 139.0877 -0.48
  201.0993 C7H13N4O3- 1 201.0993 0.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0301 116770.3 36
  61.0043 3193367.2 999
  66.0349 144711.7 45
  67.0302 9399.9 2
  68.0506 262261.1 82
  73.0407 48385.4 15
  80.0506 32688.3 10
  82.0298 41866 13
  82.0662 7945.6 2
  98.0612 7862.6 2
  108.0455 5460 1
  109.0771 29602.4 9
  125.072 10622 3
  139.0876 7770.7 2
  201.0993 34028 10
//