ACCESSION: MSBNK-Eawag-EQ00270906
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2709
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
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523022
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$LINK: CHEMSPIDER 77934
AC$INSTRUMENT: Q Exactive Plus
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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
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 4.086 min
MS$FOCUSED_ION: BASE_PEAK 256.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ab9-2910000000-f466495e1bf5c55b4605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.77
  54.0339 C3H4N+ 1 54.0338 1.28
  56.0495 C3H6N+ 1 56.0495 0.32
  57.0448 C2H5N2+ 1 57.0447 0.74
  63.023 C5H3+ 1 63.0229 1.58
  65.0386 C5H5+ 1 65.0386 -0.36
  69.0447 C3H5N2+ 1 69.0447 0.15
  70.029 C3H4NO+ 2 70.0287 3.03
  72.9841 C3H2Cl+ 1 72.984 1.55
  78.0339 C5H4N+ 1 78.0338 1.59
  79.0543 C6H7+ 1 79.0542 0.78
  80.0494 C5H6N+ 1 80.0495 -1.11
  84.0557 C3H6N3+ 1 84.0556 0.68
  90.0339 C6H4N+ 1 90.0338 0.89
  91.0417 C6H5N+ 1 91.0417 0.16
  92.037 C5H4N2+ 1 92.0369 0.65
  92.0495 C6H6N+ 1 92.0495 0.12
  93.0448 C5H5N2+ 1 93.0447 0.68
  93.0573 C6H7N+ 1 93.0573 0.08
  95.0604 C5H7N2+ 1 95.0604 0.76
  96.0445 C5H6NO+ 2 96.0444 0.86
  98.0713 C4H8N3+ 1 98.0713 -0.03
  98.9996 C5H4Cl+ 1 98.9996 0.44
  99.0555 C4H7N2O+ 2 99.0553 1.69
  104.0496 C7H6N+ 1 104.0495 1.29
  105.0448 C6H5N2+ 1 105.0447 0.85
  106.0651 C7H8N+ 1 106.0651 0.22
  107.0605 C6H7N2+ 1 107.0604 1.08
  108.0679 C6H8N2+ 1 108.0682 -2.48
  109.0523 C6H7NO+ 2 109.0522 0.58
  109.0636 C5H7N3+ 1 109.0634 1.19
  110.06 C6H8NO+ 2 110.06 -0.34
  113.0026 C5H4ClN+ 2 113.0027 -0.9
  114.0106 C5H5ClN+ 1 114.0105 1.1
  117.0446 C7H5N2+ 1 117.0447 -1.18
  117.0576 C8H7N+ 1 117.0573 2.97
  118.0401 C6H4N3+ 1 118.04 0.71
  118.0528 C7H6N2+ 1 118.0525 1.72
  119.048 C6H5N3+ 1 119.0478 2.09
  119.0605 C7H7N2+ 1 119.0604 1.36
  120.0557 C6H6N3+ 1 120.0556 0.52
  121.0397 C6H5N2O+ 2 121.0396 0.1
  121.0632 C6H7N3+ 1 121.0634 -2.46
  123.0553 C6H7N2O+ 2 123.0553 0.36
  126.0106 C6H5ClN+ 2 126.0105 0.75
  127.0184 C6H6ClN+ 2 127.0183 0.47
  128.0261 C6H7ClN+ 2 128.0262 -0.05
  130.0404 C7H4N3+ 1 130.04 3.5
  131.0605 C8H7N2+ 1 131.0604 0.68
  132.056 C7H6N3+ 1 132.0556 3.02
  132.0677 C8H8N2+ 1 132.0682 -3.93
  133.0636 C7H7N3+ 1 133.0634 1.18
  133.076 C8H9N2+ 1 133.076 -0.33
  134.0711 C7H8N3+ 1 134.0713 -1.09
  135.0555 C7H7N2O+ 2 135.0553 1.58
  135.0792 C7H9N3+ 1 135.0791 0.98
  139.0063 C6H4ClN2+ 1 139.0058 3.9
  140.0263 C7H7ClN+ 1 140.0262 1.03
  141.0214 C6H6ClN2+ 2 141.0214 -0.12
  144.0209 C6H7ClNO+ 2 144.0211 -1.5
  145.0511 C7H5N4+ 1 145.0509 1.85
  146.0589 C7H6N4+ 1 146.0587 1.34
  146.0711 C8H8N3+ 1 146.0713 -1.18
  147.0666 C7H7N4+ 1 147.0665 0.73
  148.0867 C8H10N3+ 1 148.0869 -1.33
  154.0168 C6H5ClN3+ 2 154.0167 1.06
  157.0633 C9H7N3+ 1 157.0634 -0.69
  158.0587 C8H6N4+ 1 158.0587 -0.07
  158.0713 C9H8N3+ 1 158.0713 0.1
  159.067 C8H7N4+ 1 159.0665 3.11
  159.0791 C9H9N3+ 1 159.0791 -0.17
  166.0166 C7H5ClN3+ 1 166.0167 -0.28
  167.0373 C8H8ClN2+ 1 167.0371 1.73
  173.0822 C9H9N4+ 1 173.0822 0.43
  174.09 C9H10N4+ 1 174.09 0.18
  175.0979 C9H11N4+ 1 175.0978 0.28
  180.0194 C7H5ClN4+ 1 180.0197 -1.57
  180.0324 C8H7ClN3+ 1 180.0323 0.53
  181.0276 C7H6ClN4+ 1 181.0276 0.05
  191.0927 C9H11N4O+ 1 191.0927 -0.32
  194.0485 C9H9ClN3+ 1 194.048 2.86
  208.051 C9H9ClN4+ 1 208.051 -0.09
  209.0589 C9H10ClN4+ 1 209.0589 0.37
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  53.0388 100261.9 11
  54.0339 212163 23
  56.0495 1303138.8 143
  57.0448 536709.2 58
  63.023 252414.2 27
  65.0386 776913.9 85
  69.0447 707156.1 77
  70.029 120369.7 13
  72.9841 294789.5 32
  78.0339 352467.9 38
  79.0543 277559 30
  80.0494 1041634.1 114
  84.0557 4620174 507
  90.0339 1138472.9 124
  91.0417 305353.4 33
  92.037 212771.6 23
  92.0495 941945.5 103
  93.0448 281621.1 30
  93.0573 616573.5 67
  95.0604 225156.2 24
  96.0445 874981.9 96
  98.0713 168219 18
  98.9996 827034.9 90
  99.0555 350674.3 38
  104.0496 728082.8 79
  105.0448 2680493 294
  106.0651 1691050.6 185
  107.0605 1516853 166
  108.0679 455197.8 49
  109.0523 174409.4 19
  109.0636 337847.7 37
  110.06 298615.6 32
  113.0026 422845.3 46
  114.0106 475898.3 52
  117.0446 220562.5 24
  117.0576 170489.4 18
  118.0401 144383.1 15
  118.0528 863852 94
  119.048 603294.8 66
  119.0605 1739189.4 190
  120.0557 1818159.6 199
  121.0397 257048 28
  121.0632 221070 24
  123.0553 454547 49
  126.0106 1684777.8 184
  127.0184 913046.4 100
  128.0261 933427.2 102
  130.0404 184444.9 20
  131.0605 1637904.6 179
  132.056 794918.6 87
  132.0677 664037.8 72
  133.0636 2410113.2 264
  133.076 1159317.6 127
  134.0711 1367448.6 150
  135.0555 381876.8 41
  135.0792 544142.7 59
  139.0063 469892.6 51
  140.0263 290626.1 31
  141.0214 1535961.8 168
  144.0209 302462.7 33
  145.0511 488727.1 53
  146.0589 367444.8 40
  146.0711 2718656.8 298
  147.0666 3796634.5 416
  148.0867 1667491.5 183
  154.0168 140189.4 15
  157.0633 677917.7 74
  158.0587 184746.9 20
  158.0713 1882708.8 206
  159.067 280276.5 30
  159.0791 3529723.2 387
  166.0166 964991.1 105
  167.0373 698028.5 76
  173.0822 5791844 635
  174.09 2406441.8 264
  175.0979 4211420 462
  180.0194 903459 99
  180.0324 158581.8 17
  181.0276 898015.7 98
  191.0927 761997.3 83
  194.0485 263809.6 28
  208.051 1330676.1 146
  209.0589 9099760 999
//
