ACCESSION: MSBNK-Eawag-EQ01128503
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-052b-9620000000-8821b5ad8f14b83e3244
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.09
58.0651 C3H8N+ 1 58.0651 0.25
70.0528 C3H6N2+ 1 70.0525 4.04
85.0398 C3H5N2O+ 2 85.0396 1.87
85.076 C4H9N2+ 1 85.076 0.24
85.0886 C5H11N+ 1 85.0886 0.39
86.0838 C4H10N2+ 1 86.0838 -0.25
98.0713 C4H8N3+ 1 98.0713 0.47
99.0917 C5H11N2+ 1 99.0917 -0.08
112.087 C5H10N3+ 1 112.0869 0.35
114.103 C5H12N3+ 1 114.1026 3.95
115.0866 C5H11N2O+ 2 115.0866 -0.11
126.0106 C6H5ClN+ 2 126.0105 0.72
128.0266 C6H7ClN+ 1 128.0262 3.26
130.0977 C5H12N3O+ 2 130.0975 1.79
139.0058 C6H4ClN2+ 2 139.0058 0.23
160.0867 C9H10N3+ 1 160.0869 -1.66
167.0375 C8H8ClN2+ 1 167.0371 2.69
169.053 C8H10ClN2+ 2 169.0527 1.68
181.0535 C9H10ClN2+ 1 181.0527 4.19
188.1183 C11H14N3+ 1 188.1182 0.25
189.1259 C11H15N3+ 1 189.126 -0.55
190.1339 C11H16N3+ 1 190.1339 0.35
194.0612 C10H11ClN2+ 1 194.0605 3.45
195.068 C10H12ClN2+ 1 195.0684 -1.64
196.0637 C9H11ClN3+ 1 196.0636 0.57
210.0794 C10H13ClN3+ 1 210.0793 0.8
224.0952 C11H15ClN3+ 1 224.0949 1.26
225.1022 C11H16ClN3+ 1 225.1027 -2.26
237.0903 C11H14ClN4+ 1 237.0902 0.79
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0495 33816108 999
58.0651 3938415.2 116
70.0528 982523.9 29
85.0398 1164380 34
85.076 1305757.1 38
85.0886 1728380.9 51
86.0838 6970687 205
98.0713 1154731.6 34
99.0917 21818846 644
112.087 1336562.2 39
114.103 662349.9 19
115.0866 990869.6 29
126.0106 6156937 181
128.0266 589664.6 17
130.0977 555490.2 16
139.0058 861183.3 25
160.0867 797758.9 23
167.0375 1005189.2 29
169.053 4971435.5 146
181.0535 760704.1 22
188.1183 1129727.9 33
189.1259 1348340.6 39
190.1339 3845537.8 113
194.0612 2743010.5 81
195.068 1895246.4 55
196.0637 19588658 578
210.0794 5975890.5 176
224.0952 8909944 263
225.1022 2424907 71
237.0903 3378216.2 99
//
