ACCESSION: MSBNK-LCSB-LU133454
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 60; 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 2275
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2273
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 10767051.4187
MS$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$SPLASH: splash10-03di-9000000000-85feb9ca5ab6018b1d36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0192 C3H2N- 1 52.0193 -1.97
55.0301 C2H3N2- 1 55.0302 -0.8
61.0043 HN2O2- 1 61.0044 -0.28
66.0349 C4H4N- 1 66.0349 0.1
67.0302 C3H3N2- 1 67.0302 -0.32
68.0506 C4H6N- 1 68.0506 0.18
69.0096 C2HN2O- 1 69.0094 1.76
73.0408 C2H5N2O- 1 73.0407 0.46
80.0506 C5H6N- 1 80.0506 0.26
81.0459 C4H5N2- 1 81.0458 0.65
82.0298 C4H4NO- 1 82.0298 -0.23
82.0663 C5H8N- 1 82.0662 1.25
92.0507 C6H6N- 1 92.0506 1.21
98.061 C5H8NO- 2 98.0611 -1.91
109.0771 C6H9N2- 1 109.0771 -0.56
117.0418 C2H5N4O2- 2 117.0418 -0.09
125.0721 C6H9N2O- 1 125.072 0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
52.0192 4050.1 3
55.0301 80251.1 73
61.0043 1093884.2 999
66.0349 34246.1 31
67.0302 7069.9 6
68.0506 67341 61
69.0096 3050.8 2
73.0408 16653.8 15
80.0506 11112.6 10
81.0459 3398.7 3
82.0298 9177.5 8
82.0663 2440.8 2
92.0507 2500.9 2
98.061 2708.7 2
109.0771 5161.2 4
117.0418 2557.9 2
125.0721 4835 4
//
