ACCESSION: MSBNK-Eawag-EQ310853
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-03di-9000000000-e5b95ad5924c6c6b5b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.76
61.0043 HN2O2- 1 61.0044 -0.34
66.0349 C4H4N- 1 66.0349 0.11
67.0301 C3H3N2- 1 67.0302 -0.47
68.0506 C4H6N- 1 68.0506 -0.19
73.0407 C2H5N2O- 1 73.0407 -0.09
80.0506 C5H6N- 1 80.0506 0.22
81.0459 C4H5N2- 1 81.0458 0.6
82.0299 C4H4NO- 1 82.0298 0.52
82.0663 C5H8N- 1 82.0662 0.45
92.0507 C6H6N- 1 92.0506 0.84
98.061 C5H8NO- 1 98.0611 -0.99
100.0768 C5H10NO- 1 100.0768 -0.37
109.0772 C6H9N2- 1 109.0771 0.62
110.0611 C6H8NO- 1 110.0611 0.11
111.0924 C6H11N2- 1 111.0928 -2.99
117.0418 C2H5N4O2- 1 117.0418 -0.16
139.0875 C7H11N2O- 1 139.0877 -1.2
157.0979 C7H13N2O2- 1 157.0983 -2.11
171.0884 C6H11N4O2- 1 171.0887 -1.75
201.0994 C7H13N4O3- 1 201.0993 0.48
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0301 130749.3 33
61.0043 3883683.9 999
66.0349 110444.6 28
67.0301 12256.1 3
68.0506 352022 90
73.0407 92835.5 23
80.0506 54538.1 14
81.0459 9705.4 2
82.0299 60389.4 15
82.0663 8832 2
92.0507 4805 1
98.061 8734.8 2
100.0768 21913.7 5
109.0772 89608 23
110.0611 6932.7 1
111.0924 6044.8 1
117.0418 25353.6 6
139.0875 29868.9 7
157.0979 25935.6 6
171.0884 9104.1 2
201.0994 224404.7 57
//
