ACCESSION: MSBNK-Athens_Univ-AU303604
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 163.1222
MS$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$SPLASH: splash10-0a6r-0940000000-16fe6279a6031f08bb67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0021 C8HO+ 2 113.0022 -0.83
  118.0519 C7H6N2+ 3 118.0525 -5.71
  119.0472 C6H5N3+ 4 119.0478 -5.24
  119.0594 C7H7N2+ 1 119.0604 -8.29
  120.055 C6H6N3+ 4 120.0556 -5.34
  121.0618 C6H7N3+ 2 121.0634 -13.6
  122.0707 C6H8N3+ 2 122.0713 -4.7
  126.0096 C9H2O+ 3 126.01 -3.3
  127.0169 C7HN3+ 4 127.0165 3.01
  128.0252 C9H4O+ 3 128.0257 -3.94
  129.0143 CHN6O2+ 2 129.0155 -9.82
  131.0466 CH10ClN3O2+ 4 131.0456 7.63
  131.0593 C8H7N2+ 3 131.0604 -7.95
  132.0549 C7H6N3+ 4 132.0556 -5.56
  132.066 ClH11N5O+ 3 132.0647 10.24
  133.0623 C7H7N3+ 3 133.0634 -8.44
  133.075 C8H9N2+ 2 133.076 -7.36
  134.0704 C7H8N3+ 2 134.0713 -6.46
  135.0775 C7H9N3+ 3 135.0791 -11.76
  138.0095 C8N3+ 3 138.0087 6.14
  139.0047 C9HNO+ 3 139.0053 -4.06
  140.0258 C7H7ClN+ 2 140.0262 -2.54
  141.0209 C9H3NO+ 3 141.0209 -0.23
  145.0501 C7H5N4+ 4 145.0509 -5.22
  147.0655 C7H7N4+ 2 147.0665 -6.95
  148.0707 C2H8N6O2+ 2 148.0703 2.7
  148.0856 C8H10N3+ 2 148.0869 -9.18
  149.088 C3H11N5O2+ 1 149.0907 -18.22
  151.0165 C9HN3+ 3 151.0165 0.32
  152.0129 C7H5ClN2+ 3 152.0136 -4.15
  153.0212 C7H6ClN2+ 2 153.0214 -1.01
  154.0157 C9H2N2O+ 5 154.0162 -3.16
  155.0361 C7H8ClN2+ 3 155.0371 -5.84
  157.0625 C9H7N3+ 2 157.0634 -5.93
  158.0703 C9H8N3+ 2 158.0713 -6.25
  159.0777 C9H9N3+ 2 159.0791 -8.68
  160.0836 C8[13]CH9N3+ 1 160.083 3.95
  165.0199 C9HN4+ 3 165.0196 1.86
  166.0163 C7H5ClN3+ 4 166.0167 -2.15
  167.0199 C2H6ClN5O2+ 2 167.0205 -3.23
  167.0364 C8H8ClN2+ 3 167.0371 -4.01
  168.013 C4H2N5O3+ 2 168.0152 -13.18
  168.0327 C7H7ClN3+ 3 168.0323 2.18
  169.0338 C8H8[37]ClN2+ 1 169.0347 -5.09
  172.073 C9H8N4+ 1 172.0743 -7.88
  175.097 C9H11N4+ 1 175.0978 -4.8
  180.0181 C7H5ClN4+ 2 180.0197 -9.2
  180.0317 C8H7ClN3+ 3 180.0323 -3.24
  181.0267 C7H6ClN4+ 2 181.0276 -4.61
  182.0151 C9H7ClO2+ 2 182.0129 11.97
  182.0298 C5H4N5O3+ 4 182.0309 -5.98
  183.0237 C7H6[37]ClN4+ 1 183.0251 -8.17
  191.0921 C9H11N4O+ 1 191.0927 -3.09
  193.0273 C8H6ClN4+ 1 193.0276 -1.48
  193.0403 C9H8ClN3+ 2 193.0401 0.9
  194.0468 C9H9ClN3+ 2 194.048 -5.8
  196.0445 C6H6N5O3+ 3 196.0465 -10.44
  207.0418 C9H8ClN4+ 1 207.0432 -6.56
  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
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  113.0021 584 6
  118.0519 1168 12
  119.0472 1232 12
  119.0594 2040 21
  120.055 2492 26
  121.0618 764 8
  122.0707 780 8
  126.0096 5436 56
  127.0169 1580 16
  128.0252 3444 36
  129.0143 540 5
  131.0466 856 8
  131.0593 3804 39
  132.0549 2292 24
  132.066 1536 16
  133.0623 7232 75
  133.075 5236 54
  134.0704 5244 54
  135.0775 1932 20
  138.0095 496 5
  139.0047 1468 15
  140.0258 728 7
  141.0209 5072 53
  145.0501 1176 12
  147.0655 17828 186
  148.0707 2008 21
  148.0856 8312 87
  149.088 656 6
  151.0165 660 6
  152.0129 728 7
  153.0212 660 6
  154.0157 716 7
  155.0361 748 7
  157.0625 2928 30
  158.0703 8388 87
  159.0777 15200 159
  160.0836 1708 17
  165.0199 612 6
  166.0163 1832 19
  167.0199 564 5
  167.0364 3428 35
  168.013 688 7
  168.0327 516 5
  169.0338 1304 13
  172.073 572 5
  175.097 95296 999
  180.0181 1300 13
  180.0317 1328 13
  181.0267 5308 55
  182.0151 596 6
  182.0298 1132 11
  183.0237 1720 18
  191.0921 2572 26
  193.0273 568 5
  193.0403 552 5
  194.0468 3256 34
  196.0445 976 10
  207.0418 1004 10
  209.0583 84048 881
  210.0638 9452 99
  211.055 24092 252
  212.0593 1368 14
//