MassBank Record: SM839401



 Imidacloprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM839401
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8394

CH$NAME: Imidacloprid CH$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$EXACT_MASS: 255.05230 CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1 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 138261-41-3 CH$LINK: CHEBI 5870 CH$LINK: KEGG C11110 CH$LINK: PUBCHEM CID:86418 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77934
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.284 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.0592 MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a6r-1890000000-c615a6793de82b35fb78 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.18 57.0449 C2H5N2+ 1 57.0447 2.25 71.0604 C3H7N2+ 1 71.0604 0.84 72.0683 C3H8N2+ 1 72.0682 1.44 84.0556 C3H6N3+ 1 84.0556 -0.08 90.0338 C6H4N+ 1 90.0338 -0.55 92.0494 C6H6N+ 1 92.0495 -0.49 93.0572 C6H7N+ 1 93.0573 -1.24 97.0634 C4H7N3+ 1 97.0634 -0.21 98.0713 C4H8N3+ 1 98.0713 -0.05 99.0553 C4H7N2O+ 1 99.0553 -0.16 106.0652 C7H8N+ 1 106.0651 0.36 107.0604 C6H7N2+ 1 107.0604 0.11 114.0104 C5H5ClN+ 2 114.0105 -0.92 119.0602 C7H7N2+ 1 119.0604 -1.46 126.0105 C6H5ClN+ 2 126.0105 -0.06 127.0184 C6H6ClN+ 2 127.0183 0.42 128.0075 CN6O2+ 1 128.0077 -1.46 128.0261 C6H7ClN+ 2 128.0262 -0.23 131.0603 C8H7N2+ 1 131.0604 -0.29 132.0682 C8H8N2+ 1 132.0682 0.16 133.0633 C7H7N3+ 1 133.0634 -0.98 133.076 C8H9N2+ 1 133.076 0.03 134.0713 C7H8N3+ 1 134.0713 -0.07 140.0134 C6H5ClN2+ 2 140.0136 -1.01 141.0214 C6H6ClN2+ 2 141.0214 0.15 146.0585 C7H6N4+ 1 146.0587 -1.17 146.0713 C8H8N3+ 1 146.0713 -0.14 147.0665 C7H7N4+ 1 147.0665 -0.19 148.0869 C8H10N3+ 1 148.0869 -0.26 151.0184 C8H6ClN+ 1 151.0183 0.34 153.0212 C7H6ClN2+ 1 153.0214 -1.08 158.0713 C9H8N3+ 1 158.0713 0.29 159.0662 C8H7N4+ 1 159.0665 -2.26 159.0792 C9H9N3+ 1 159.0791 0.41 166.029 C8H7ClN2+ 1 166.0292 -1.19 167.0248 C7H6ClN3+ 1 167.0245 1.97 167.037 C8H8ClN2+ 1 167.0371 -0.34 168.0322 C7H7ClN3+ 1 168.0323 -0.39 168.0448 C8H9ClN2+ 1 168.0449 -0.67 173.0821 C9H9N4+ 1 173.0822 -0.2 174.09 C9H10N4+ 1 174.09 0.17 175.0978 C9H11N4+ 1 175.0978 -0.07 176.0819 C9H10N3O+ 1 176.0818 0.33 180.0323 C8H7ClN3+ 1 180.0323 -0.04 181.0276 C7H6ClN4+ 1 181.0276 0.41 181.0397 C8H8ClN3+ 1 181.0401 -2.3 193.0402 C9H8ClN3+ 1 193.0401 0.52 194.0478 C9H9ClN3+ 1 194.048 -0.8 195.0319 C9H8ClN2O+ 1 195.032 -0.44 195.0434 C8H8ClN4+ 1 195.0432 1.19 208.0514 C9H9ClN4+ 1 208.051 1.83 209.0588 C9H10ClN4+ 1 209.0589 -0.06 210.0666 C9H11ClN4+ 1 210.0667 -0.25 212.0585 C9H11ClN3O+ 1 212.0585 -0.24 226.0617 C9H11ClN4O+ 1 226.0616 0.31 256.0595 C9H11ClN5O2+ 1 256.0596 -0.22 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 56.0497 1030512.1 27 57.0449 67849.2 1 71.0604 263741.5 7 72.0683 152409 4 84.0556 8974555 239 90.0338 232789.6 6 92.0494 106953 2 93.0572 44285.9 1 97.0634 446980 11 98.0713 396477.8 10 99.0553 1190729.8 31 106.0652 39118.4 1 107.0604 43874.1 1 114.0104 106288.1 2 119.0602 40121.2 1 126.0105 2339913.8 62 127.0184 88435.7 2 128.0075 5281323 140 128.0261 4840773.5 128 131.0603 87021.5 2 132.0682 43331 1 133.0633 188188.2 5 133.076 291620.5 7 134.0713 191664.9 5 140.0134 90787.9 2 141.0214 275252.4 7 146.0585 220972.9 5 146.0713 583044.6 15 147.0665 557490.3 14 148.0869 245260.4 6 151.0184 586947.1 15 153.0212 90577.6 2 158.0713 288715.4 7 159.0662 133441.5 3 159.0792 251283.9 6 166.029 73278.1 1 167.0248 245982 6 167.037 466413.6 12 168.0322 83452.3 2 168.0448 42544 1 173.0821 948445.2 25 174.09 3943663 105 175.0978 32811832 873 176.0819 116457.3 3 180.0323 166212.1 4 181.0276 240078.6 6 181.0397 155833.5 4 193.0402 228772.2 6 194.0478 368520.1 9 195.0319 140972 3 195.0434 127595.4 3 208.0514 37750.3 1 209.0588 37511032 999 210.0666 7230062.5 192 212.0585 6281230.5 167 226.0617 153485.6 4 256.0595 10912223 290 //