ACCESSION: MSBNK-Eawag-EQ310851
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0w29-8190000000-bf987cff63ba506ba29d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.3
  61.0043 HN2O2- 1 61.0044 -0.34
  66.0349 C4H4N- 1 66.0349 0.26
  67.0302 C3H3N2- 1 67.0302 1.17
  68.0506 C4H6N- 1 68.0506 -0.19
  73.0407 C2H5N2O- 1 73.0407 -0.09
  80.0506 C5H6N- 1 80.0506 -0.16
  82.0299 C4H4NO- 1 82.0298 0.28
  82.0662 C5H8N- 1 82.0662 -0.16
  98.0612 C5H8NO- 1 98.0611 0.33
  100.0769 C5H10NO- 1 100.0768 0.72
  108.0456 C6H6NO- 1 108.0455 1.13
  109.0772 C6H9N2- 1 109.0771 0.35
  110.0611 C6H8NO- 1 110.0611 -0.16
  111.0928 C6H11N2- 1 111.0928 0.07
  117.042 C2H5N4O2- 1 117.0418 1.55
  121.0771 C7H9N2- 1 121.0771 -0.26
  125.0716 C6H9N2O- 1 125.072 -3.33
  127.0876 C6H11N2O- 1 127.0877 -0.37
  139.0877 C7H11N2O- 1 139.0877 0.17
  157.0983 C7H13N2O2- 1 157.0983 0.25
  171.0886 C6H11N4O2- 1 171.0887 -0.7
  201.0993 C7H13N4O3- 1 201.0993 0.13
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0301 75970.8 11
  61.0043 4936588.3 777
  66.0349 98461.2 15
  67.0302 7015.9 1
  68.0506 388827.5 61
  73.0407 205377.1 32
  80.0506 38055.1 5
  82.0299 39784.5 6
  82.0662 35836.7 5
  98.0612 68293.4 10
  100.0769 62196.5 9
  108.0456 6531.4 1
  109.0772 352143 55
  110.0611 30999.4 4
  111.0928 50652.5 7
  117.042 26265.6 4
  121.0771 9738.1 1
  125.0716 8153.8 1
  127.0876 10907.6 1
  139.0877 286859.9 45
  157.0983 125674.8 19
  171.0886 29536.6 4
  201.0993 6343893.7 999
//