ACCESSION: MSBNK-Eawag-EQ310852
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0ik9-9140000000-fa7c65d00cdd3b8af991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.58
  58.0299 C2H4NO- 1 58.0298 0.56
  61.0043 HN2O2- 1 61.0044 -0.34
  66.0349 C4H4N- 1 66.0349 0.11
  67.0302 C3H3N2- 1 67.0302 -0.03
  68.0506 C4H6N- 1 68.0506 -0.19
  73.0407 C2H5N2O- 1 73.0407 0.05
  80.0506 C5H6N- 1 80.0506 0.09
  81.0459 C4H5N2- 1 81.0458 0.47
  82.0299 C4H4NO- 1 82.0298 0.28
  82.0663 C5H8N- 1 82.0662 1.06
  92.0507 C6H6N- 1 92.0506 1.06
  98.0612 C5H8NO- 1 98.0611 0.54
  100.0769 C5H10NO- 1 100.0768 0.72
  109.0772 C6H9N2- 1 109.0771 0.72
  110.0612 C6H8NO- 1 110.0611 0.3
  111.0928 C6H11N2- 1 111.0928 0.34
  117.0419 C2H5N4O2- 1 117.0418 1.03
  121.0772 C7H9N2- 1 121.0771 0.81
  124.0882 C6H10N3- 1 124.088 1.69
  125.072 C6H9N2O- 1 125.072 -0.13
  127.0877 C6H11N2O- 1 127.0877 0.34
  139.0878 C7H11N2O- 1 139.0877 0.6
  157.0981 C7H13N2O2- 1 157.0983 -0.77
  171.0886 C6H11N4O2- 1 171.0887 -0.99
  201.0993 C7H13N4O3- 1 201.0993 0.03
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0301 100584.8 20
  58.0299 5769.1 1
  61.0043 4915043 999
  66.0349 99639.2 20
  67.0302 15460 3
  68.0506 454876.2 92
  73.0407 194229.9 39
  80.0506 49901.9 10
  81.0459 6796.9 1
  82.0299 40899.1 8
  82.0663 36782.2 7
  92.0507 5086.2 1
  98.0612 51071.9 10
  100.0769 59992 12
  109.0772 299403.4 60
  110.0612 26034.2 5
  111.0928 31360.2 6
  117.0419 31937.2 6
  121.0772 11083.5 2
  124.0882 4921.2 1
  125.072 7290.2 1
  127.0877 9154.5 1
  139.0878 188236.2 38
  157.0981 94429 19
  171.0886 38044.1 7
  201.0993 2983638.8 606
//