ACCESSION: MSBNK-Eawag-EQ310802
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 203.1139
MS$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$SPLASH: splash10-03fr-2900000000-92938510886fd7c35402
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0445 C2H5N2+ 1 57.0447 -3.24
58.0525 C2H6N2+ 1 58.0525 -1.03
58.0652 C3H8N+ 1 58.0651 0.59
59.0604 C2H7N2+ 1 59.0604 0.43
67.0541 C5H7+ 1 67.0542 -1.29
71.0603 C3H7N2+ 1 71.0604 -0.91
72.0443 C3H6NO+ 1 72.0444 -1.25
72.0555 C2H6N3+ 1 72.0556 -1.16
72.0807 C4H10N+ 1 72.0808 -0.91
73.0634 C2H7N3+ 1 73.0634 -1.08
74.0712 C2H8N3+ 1 74.0713 -0.99
83.0491 C5H7O+ 1 83.0491 -0.38
85.0646 C5H9O+ 1 85.0648 -1.78
86.0712 C3H8N3+ 1 86.0713 -0.51
87.079 C3H9N3+ 1 87.0791 -1.02
96.068 C5H8N2+ 1 96.0682 -1.66
97.0759 C5H9N2+ 1 97.076 -1.28
98.0713 C4H8N3+ 1 98.0713 -0.14
99.0791 C4H9N3+ 1 99.0791 -0.39
99.0916 C5H11N2+ 1 99.0917 -0.35
100.0869 C4H10N3+ 1 100.0869 -0.64
101.0947 C4H11N3+ 1 101.0947 -0.68
112.0868 C5H10N3+ 1 112.0869 -0.66
113.0947 C5H11N3+ 1 113.0947 -0.78
114.1024 C5H12N3+ 1 114.1026 -1.26
119.069 C3H9N3O2+ 1 119.0689 0.27
126.1025 C6H12N3+ 1 126.1026 -0.98
127.0865 C6H11N2O+ 1 127.0866 -0.47
127.1103 C6H13N3+ 1 127.1104 -0.38
128.0819 C5H10N3O+ 1 128.0818 0.09
128.1182 C6H14N3+ 1 128.1182 -0.5
129.0896 C5H11N3O+ 1 129.0897 -0.88
129.1258 C6H15N3+ 1 129.126 -2.01
141.1021 C7H13N2O+ 1 141.1022 -0.99
145.0845 C5H11N3O2+ 1 145.0846 -0.47
145.1208 C6H15N3O+ 1 145.121 -0.99
156.113 C7H14N3O+ 1 156.1131 -0.57
157.1209 C7H15N3O+ 1 157.121 -0.34
161.1159 C6H15N3O2+ 1 161.1159 0.26
173.1157 C7H15N3O2+ 1 173.1159 -1.2
203.1137 C7H15N4O3+ 1 203.1139 -0.92
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
57.0445 187842.4 8
58.0525 255579.5 12
58.0652 45188.7 2
59.0604 27023.2 1
67.0541 46286.3 2
71.0603 222027 10
72.0443 355339.4 16
72.0555 144211.4 6
72.0807 247623.1 11
73.0634 4630847.7 217
74.0712 814337.8 38
83.0491 71827.7 3
85.0646 21691.5 1
86.0712 511973.2 24
87.079 9977945.2 469
96.068 52000.2 2
97.0759 23505.7 1
98.0713 205451.4 9
99.0791 123195.1 5
99.0916 80298.4 3
100.0869 5707853.6 268
101.0947 619872.3 29
112.0868 2925403.4 137
113.0947 8744427.1 411
114.1024 11198238.5 526
119.069 123593.1 5
126.1025 62809.7 2
127.0865 192957.6 9
127.1103 828648.8 38
128.0819 307420 14
128.1182 1467832.4 69
129.0896 21229597.5 999
129.1258 1272640.8 59
141.1021 136742.7 6
145.0845 494537 23
145.1208 25164.8 1
156.113 340788.9 16
157.1209 1506153.2 70
161.1159 122372.3 5
173.1157 283055.9 13
203.1137 1090872.4 51
//
