ACCESSION: MSBNK-Eawag-EQ01128504
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-cdf1fd88f5c854de666f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.25
57.0447 C2H5N2+ 1 57.0447 -0.17
57.0573 C3H7N+ 1 57.0573 -0.82
58.0288 C2H4NO+ 1 58.0287 0.46
58.0652 C3H8N+ 1 58.0651 0.64
70.0525 C3H6N2+ 1 70.0525 -0.43
70.0651 C4H8N+ 1 70.0651 -0.68
71.024 C2H3N2O+ 1 71.024 0.2
85.0396 C3H5N2O+ 1 85.0396 -0.73
85.0762 C4H9N2+ 1 85.076 1.5
85.0887 C5H11N+ 1 85.0886 0.93
86.0839 C4H10N2+ 1 86.0838 0.55
98.0714 C4H8N3+ 1 98.0713 1.41
99.0917 C5H11N2+ 1 99.0917 0.38
112.0869 C5H10N3+ 1 112.0869 0.01
126.0105 C6H5ClN+ 2 126.0105 0.18
128.0261 C6H7ClN+ 2 128.0262 -0.31
160.0871 C9H10N3+ 1 160.0869 1.01
169.0531 C8H10ClN2+ 1 169.0527 2.31
179.0372 C9H8ClN2+ 1 179.0371 0.72
181.0526 C9H10ClN2+ 1 181.0527 -0.45
190.1336 C11H16N3+ 1 190.1339 -1.5
193.0536 C10H10ClN2+ 1 193.0527 4.64
195.0682 C10H12ClN2+ 1 195.0684 -1.02
196.0638 C9H11ClN3+ 1 196.0636 0.96
210.079 C10H13ClN3+ 1 210.0793 -1.01
224.0951 C11H15ClN3+ 1 224.0949 1.06
237.0902 C11H14ClN4+ 1 237.0902 0.41
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 66944328 999
57.0447 626373.1 9
57.0573 1308748.5 19
58.0288 837982.4 12
58.0652 4824360.5 71
70.0525 1226454.2 18
70.0651 897743.1 13
71.024 733995.8 10
85.0396 1085895.9 16
85.0762 806163.5 12
85.0887 464971.7 6
86.0839 3461128.2 51
98.0714 1490380.4 22
99.0917 8307365 123
112.0869 1350406.2 20
126.0105 8803355 131
128.0261 653451.9 9
160.0871 1191565.6 17
169.0531 4790820 71
179.0372 1786314.2 26
181.0526 1069990.9 15
190.1336 2173097.8 32
193.0536 720092.3 10
195.0682 1583222.4 23
196.0638 6375285.5 95
210.079 1811958.5 27
224.0951 5815125 86
237.0902 1706201.6 25
//
