ACCESSION: MSBNK-LCSB-LU133451
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1334
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2295
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2291
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dinotefuran
CH$NAME: Scorpion
CH$NAME: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₄O₃
CH$EXACT_MASS: 202.1066
CH$SMILES: CNC(NCC1CCOC1)=N[N+]([O-])=O
CH$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$LINK: CAS 322639-07-6
CH$LINK: KEGG C18509
CH$LINK: PUBCHEM CID:197701
CH$LINK: INCHIKEY YKBZOVFACRVRJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 171124

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.295 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 201.0993
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0993
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11524837.93896
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 2.99.2

PK$SPLASH: splash10-0ik9-9150000000-2f583e3e652023a36cc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.87
  56.0142 C2H2NO- 1 56.0142 0.15
  58.0299 C2H4NO- 1 58.0298 0.61
  61.0044 HN2O2- 1 61.0044 0.03
  66.0349 C4H4N- 1 66.0349 -0.13
  67.0301 C3H3N2- 1 67.0302 -0.89
  68.0506 C4H6N- 1 68.0506 0.63
  69.0095 C2HN2O- 1 69.0094 1.21
  73.0408 C2H5N2O- 1 73.0407 0.57
  78.0349 C5H4N- 1 78.0349 -0.34
  80.0508 C5H6N- 1 80.0506 3.03
  82.0299 C4H4NO- 1 82.0298 0.52
  82.0663 C5H8N- 1 82.0662 0.78
  98.0611 C5H8NO- 2 98.0611 -0.19
  100.0769 C5H10NO- 2 100.0768 1.02
  107.0615 C6H7N2- 1 107.0615 -0.05
  108.0455 C6H6NO- 2 108.0455 0.31
  109.0771 C6H9N2- 1 109.0771 0.14
  111.0928 C6H11N2- 1 111.0928 0.13
  117.0417 C2H5N4O2- 2 117.0418 -0.81
  127.0877 C6H11N2O- 1 127.0877 0.05
  139.0878 C7H11N2O- 1 139.0877 0.52
  157.0983 C7H13N2O2- 1 157.0983 0.45
  201.0994 C7H13N4O3- 1 201.0993 0.31
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0301 69822.5 34
  56.0142 5227.7 2
  58.0299 6392.2 3
  61.0044 1996943.9 999
  66.0349 23989.1 12
  67.0301 6295.9 3
  68.0506 162832.3 81
  69.0095 6003.5 3
  73.0408 72134.2 36
  78.0349 3357 1
  80.0508 10681.1 5
  82.0299 13275.4 6
  82.0663 9225.9 4
  98.0611 16306.7 8
  100.0769 21245.6 10
  107.0615 3529.8 1
  108.0455 7089.3 3
  109.0771 105661.8 52
  111.0928 13638.4 6
  117.0417 11852 5
  127.0877 8736 4
  139.0878 85477.6 42
  157.0983 33470.3 16
  201.0994 1388589.2 694
//