ACCESSION: MSBNK-Eawag-EQ01128505
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11285
CH$NAME: Nitenpyram
CH$NAME: N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N`-methyl-2-nitroethene-1,1-diamine
CH$NAME: 1-N`-[(6-chloropyridin-3-yl)methyl]-1-N`-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15ClN4O2
CH$EXACT_MASS: 270.0884
CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)C(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3
CH$LINK: CAS
150824-47-8
CH$LINK: PUBCHEM
CID:86457
CH$LINK: INCHIKEY
CFRPSFYHXJZSBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77972
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.582 min
MS$FOCUSED_ION: BASE_PEAK 271.0955
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0956
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0a4i-9200000000-0a8dcbb13dbdcdedd145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.18
57.0447 C2H5N2+ 1 57.0447 -0.17
57.0573 C3H7N+ 1 57.0573 0.31
58.0286 C2H4NO+ 1 58.0287 -1.97
58.0651 C3H8N+ 1 58.0651 -0.08
70.0525 C3H6N2+ 1 70.0525 -0.32
70.0652 C4H8N+ 1 70.0651 0.4
71.0604 C3H7N2+ 1 71.0604 0.93
85.0396 C3H5N2O+ 1 85.0396 -0.82
85.0758 C4H9N2+ 1 85.076 -2.54
86.0839 C4H10N2+ 1 86.0838 0.37
90.0338 C6H4N+ 1 90.0338 -0.48
98.0717 C4H8N3+ 1 98.0713 4.05
98.9996 C5H4Cl+ 1 98.9996 -0.25
99.0918 C5H11N2+ 1 99.0917 1
126.0106 C6H5ClN+ 2 126.0105 0.54
133.0759 C8H9N2+ 1 133.076 -0.6
141.0211 C6H6ClN2+ 2 141.0214 -2.33
160.0869 C9H10N3+ 1 160.0869 -0.42
167.0372 C8H8ClN2+ 2 167.0371 0.68
169.0528 C8H10ClN2+ 2 169.0527 0.87
179.0369 C9H8ClN2+ 1 179.0371 -1.07
190.1345 C11H16N3+ 1 190.1339 3.24
195.0688 C10H12ClN2+ 1 195.0684 2.11
196.0637 C9H11ClN3+ 1 196.0636 0.26
224.0955 C11H15ClN3+ 1 224.0949 2.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0495 88065216 999
57.0447 1188303.4 13
57.0573 1490988.2 16
58.0286 603661.6 6
58.0651 4845397 54
70.0525 709370.2 8
70.0652 1139529.8 12
71.0604 1063406.1 12
85.0396 811681.9 9
85.0758 493367 5
86.0839 885625.2 10
90.0338 1090356.5 12
98.0717 1239731.8 14
98.9996 972275.3 11
99.0918 2894558.2 32
126.0106 12579003 142
133.0759 980217 11
141.0211 956713.1 10
160.0869 1047088.2 11
167.0372 1218534.5 13
169.0528 3250959.5 36
179.0369 2125200.2 24
190.1345 444266.6 5
195.0688 1050529.1 11
196.0637 1487445.8 16
224.0955 3047853 34
//
