ACCESSION: MSBNK-Athens_Univ-AU303602
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3036

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$EXACT_MASS: 255.0523022
CH$SMILES: [O-][N+](=O)NC1=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 138261-41-3
CH$LINK: CHEBI 5870
CH$LINK: KEGG C11110
CH$LINK: PUBCHEM CID:86418
CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77934
CH$LINK: COMPTOX DTXSID5032442

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 163.122
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-056r-0980000000-e48625fbd18b2d626cc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0092 C7N3+ 4 126.0087 4.52
  128.0064 CN6O2+ 2 128.0077 -10.68
  128.025 C7H2N3+ 4 128.0243 4.94
  130.0222 CH2N6O2+ 2 130.0234 -9.28
  146.0695 C8H8N3+ 2 146.0713 -12.4
  147.0648 C7H7N4+ 2 147.0665 -11.53
  151.0172 C9HN3+ 3 151.0165 4.47
  167.0237 C7H6ClN3+ 4 167.0245 -4.69
  173.0813 C9H9N4+ 1 173.0822 -5.24
  174.0891 C9H10N4+ 1 174.09 -4.98
  175.0969 C9H11N4+ 1 175.0978 -5.08
  176.0819 C9H10N3O+ 1 176.0818 0.58
  181.0264 C7H6ClN4+ 2 181.0276 -6.4
  194.0447 C4H9ClN5O2+ 2 194.0439 3.91
  195.0354 C9H8ClN2O+ 1 195.032 17.76
  209.0583 C9H10ClN4+ 1 209.0589 -2.82
  210.0638 C8[13]CH10ClN4+ 1 210.0614 11.43
  211.055 C9H10[37]ClN4+ 1 211.056 -4.74
  212.0593 C9H11ClN3O+ 1 212.0585 3.72
  213.0613 C8[13]CH11ClN3O+ 1 213.0613 0
  214.0545 C9H11ClN2O2+ 1 214.0504 19.17
  256.0594 C9H11ClN5O2+ 1 256.0596 -0.52
  257.0617 C8[13]CH11ClN5O2+ 1 257.062 -1.17
  258.0564 C9CH11[37]ClN5O2+ 1 258.0569 -1.94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  126.0092 3480 15
  128.0064 1148 5
  128.025 11700 52
  130.0222 3616 16
  146.0695 1672 7
  147.0648 1124 5
  151.0172 1860 8
  167.0237 1272 5
  173.0813 3320 14
  174.0891 22988 102
  175.0969 223540 999
  176.0819 1204 5
  181.0264 1292 5
  194.0447 1188 5
  195.0354 1192 5
  209.0583 147340 658
  210.0638 25656 114
  211.055 39088 174
  212.0593 24880 111
  213.0613 1688 7
  214.0545 5564 24
  256.0594 4140 18
  257.0617 536 2
  258.0564 1384 6
//