ACCESSION: MSBNK-UFZ-WANA011713D9F1PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.05230224
CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
CH$LINK: CAS
937701-26-3
CH$LINK: KEGG
C11110
CH$LINK: PUBCHEM
CID:86418
CH$LINK: INCHIKEY
YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77934
CH$LINK: COMPTOX
DTXSID5032442
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.062 min
MS$FOCUSED_ION: BASE_PEAK 239.151
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5895812
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-056r-1940000000-9b39a6f83f0995726f33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.85
71.0604 C3H7N2+ 1 71.0604 0.21
72.0682 C3H8N2+ 1 72.0682 0.15
84.0556 C3H6N3+ 1 84.0556 0.16
97.0635 C4H7N3+ 1 97.0634 0.44
98.0714 C4H8N3+ 1 98.0713 0.97
99.0553 C4H7N2O+ 2 99.0553 0.47
126.0106 C6H5ClN+ 2 126.0105 0.57
127.0184 C6H6ClN+ 2 127.0183 0.57
128.0262 C6H7ClN+ 2 128.0262 0.33
133.0762 C8H9N2+ 1 133.076 1.1
141.0213 C6H6ClN2+ 2 141.0214 -0.8
146.0586 C7H6N4+ 1 146.0587 -0.68
146.0715 C8H8N3+ 1 146.0713 1.39
147.0668 C7H7N4+ 1 147.0665 1.7
151.0184 C8H6ClN+ 1 151.0183 0.51
153.0213 C7H6ClN2+ 1 153.0214 -0.49
158.071 C9H8N3+ 1 158.0713 -1.89
167.0245 C7H6ClN3+ 1 167.0245 0.31
167.0375 C8H8ClN2+ 1 167.0371 2.57
168.032 C7H7ClN3+ 1 168.0323 -1.87
168.0447 C8H9ClN2+ 1 168.0449 -1.07
173.0823 C9H9N4+ 1 173.0822 1.01
174.0902 C9H10N4+ 1 174.09 1.36
175.0979 C9H11N4+ 1 175.0978 0.57
176.0817 C9H10N3O+ 1 176.0818 -0.86
180.0323 C8H7ClN3+ 1 180.0323 -0.16
181.0274 C7H6ClN4+ 1 181.0276 -0.55
181.0408 C8H8ClN3+ 1 181.0401 3.56
193.0402 C9H8ClN3+ 1 193.0401 0.38
194.0481 C9H9ClN3+ 1 194.048 0.78
195.0323 C9H8ClN2O+ 1 195.032 1.68
195.0428 C8H8ClN4+ 1 195.0432 -1.93
209.059 C9H10ClN4+ 1 209.0589 0.61
210.0668 C9H11ClN4+ 1 210.0667 0.62
212.0586 C9H11ClN3O+ 1 212.0585 0.38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0493 15005.4 25
71.0604 3125.9 5
72.0682 3786 6
84.0556 99579.4 170
97.0635 10419.8 17
98.0714 7624.2 13
99.0553 17157.9 29
126.0106 41925.8 71
127.0184 1874 3
128.0262 71425.1 122
133.0762 2535.7 4
141.0213 4499 7
146.0586 5324.8 9
146.0715 9277.2 15
147.0668 5855.6 10
151.0184 7853.4 13
153.0213 1467.7 2
158.071 2157 3
167.0245 4627.9 7
167.0375 5726.7 9
168.032 2076.8 3
168.0447 1283.9 2
173.0823 13970.5 23
174.0902 69381 118
175.0979 584128.7 999
176.0817 2463.6 4
180.0323 2522.9 4
181.0274 5921.5 10
181.0408 2183.8 3
193.0402 6452.3 11
194.0481 5731.1 9
195.0323 1668.4 2
195.0428 2365.4 4
209.059 424255.8 725
210.0668 19612 33
212.0586 24188.3 41
//
