ACCESSION: MSBNK-Eawag-EQ00270907
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-06gj-5900000000-3eb7b5c6f2cf10eda28f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.023 C4H3+ 1 51.0229 0.89
  53.0386 C4H5+ 1 53.0386 0.03
  54.0338 C3H4N+ 1 54.0338 -0.55
  56.0495 C3H6N+ 1 56.0495 0.73
  57.0448 C2H5N2+ 1 57.0447 1.2
  61.9793 CHClN+ 1 61.9792 1
  63.0229 C5H3+ 1 63.0229 -0.54
  64.0182 C4H2N+ 1 64.0182 0.32
  64.0308 C5H4+ 1 64.0308 0.87
  65.0386 C5H5+ 1 65.0386 0.1
  66.0339 C4H4N+ 1 66.0338 1.27
  67.0416 C4H5N+ 1 67.0417 -0.27
  68.0495 C4H6N+ 1 68.0495 0.04
  69.0448 C3H5N2+ 1 69.0447 1.25
  71.0603 C3H7N2+ 1 71.0604 -1.3
  72.9839 C3H2Cl+ 1 72.984 -0.44
  76.0182 C5H2N+ 1 76.0182 0.11
  77.0259 C5H3N+ 1 77.026 -1.16
  78.0338 C5H4N+ 1 78.0338 -0.17
  79.0416 C5H5N+ 1 79.0417 -0.34
  79.0541 C6H7+ 1 79.0542 -1.92
  80.0494 C5H6N+ 1 80.0495 -0.34
  81.0574 C5H7N+ 1 81.0573 1.07
  82.0286 C4H4NO+ 1 82.0287 -1.31
  84.0557 C3H6N3+ 1 84.0556 0.95
  90.0339 C6H4N+ 1 90.0338 0.39
  91.0417 C6H5N+ 1 91.0417 1
  92.0369 C5H4N2+ 1 92.0369 0.31
  92.0495 C6H6N+ 1 92.0495 0.45
  93.0447 C5H5N2+ 1 93.0447 0.27
  93.0572 C6H7N+ 1 93.0573 -1.07
  95.0491 C6H7O+ 1 95.0491 -0.34
  95.0602 C5H7N2+ 1 95.0604 -1.89
  96.0444 C5H6NO+ 1 96.0444 -0.26
  98.9996 C5H4Cl+ 1 98.9996 0.21
  103.0293 C6H3N2+ 1 103.0291 1.94
  104.0494 C7H6N+ 1 104.0495 -0.4
  105.0448 C6H5N2+ 1 105.0447 0.56
  106.0528 C6H6N2+ 1 106.0525 1.9
  106.065 C7H8N+ 1 106.0651 -0.86
  107.0604 C6H7N2+ 1 107.0604 0.51
  108.0682 C6H8N2+ 1 108.0682 0.06
  109.0523 C6H7NO+ 2 109.0522 0.79
  109.0634 C5H7N3+ 1 109.0634 -0.63
  113.0026 C5H4ClN+ 2 113.0027 -0.7
  116.037 C7H4N2+ 1 116.0369 0.81
  117.0449 C7H5N2+ 1 117.0447 1.88
  117.0572 C8H7N+ 1 117.0573 -0.55
  118.0401 C6H4N3+ 1 118.04 0.97
  118.0526 C7H6N2+ 1 118.0525 0.36
  119.0476 C6H5N3+ 1 119.0478 -1.31
  119.0605 C7H7N2+ 1 119.0604 1.36
  120.0557 C6H6N3+ 1 120.0556 0.71
  121.0397 C6H5N2O+ 2 121.0396 0.73
  121.0637 C6H7N3+ 1 121.0634 1.95
  122.0713 C6H8N3+ 1 122.0713 0.28
  123.0552 C6H7N2O+ 2 123.0553 -0.51
  125.998 C5H3ClN2+ 2 125.9979 0.47
  126.0105 C6H5ClN+ 2 126.0105 0.09
  127.0184 C6H6ClN+ 2 127.0183 0.83
  128.0263 C6H7ClN+ 1 128.0262 1.38
  130.0054 C5H5ClNO+ 2 130.0054 -0.18
  130.0402 C7H4N3+ 1 130.04 1.62
  131.0479 C7H5N3+ 1 131.0478 1.05
  131.0604 C8H7N2+ 1 131.0604 0.09
  133.0635 C7H7N3+ 1 133.0634 0.15
  133.0756 C8H9N2+ 1 133.076 -2.97
  135.055 C7H7N2O+ 1 135.0553 -2.48
  135.0787 C7H9N3+ 1 135.0791 -3.32
  139.0058 C6H4ClN2+ 2 139.0058 0.38
  141.0213 C6H6ClN2+ 2 141.0214 -0.45
  144.9926 C5H4ClNO2+ 1 144.9925 0.38
  146.0712 C8H8N3+ 1 146.0713 -0.56
  147.0556 C5H10ClN3+ 2 147.0558 -0.9
  147.0666 C7H7N4+ 1 147.0665 0.63
  148.0869 C8H10N3+ 1 148.0869 -0.3
  153.0088 C6H4ClN3+ 2 153.0088 -0.05
  154.0166 C6H5ClN3+ 2 154.0167 -0.43
  156.0554 C9H6N3+ 1 156.0556 -1.21
  157.0636 C9H7N3+ 1 157.0634 1.15
  158.0713 C9H8N3+ 1 158.0713 0.1
  159.0665 C8H7N4+ 1 159.0665 -0.05
  159.079 C9H9N3+ 1 159.0791 -0.93
  163.0619 C4H10ClN5+ 2 163.0619 -0.2
  166.0167 C7H5ClN3+ 1 166.0167 0.08
  173.0823 C9H9N4+ 1 173.0822 0.69
  174.0901 C9H10N4+ 1 174.09 0.53
  175.0978 C9H11N4+ 1 175.0978 -0.07
  180.0195 C7H5ClN4+ 1 180.0197 -1.23
  181.0276 C7H6ClN4+ 1 181.0276 0.22
  207.0433 C9H8ClN4+ 1 207.0432 0.62
  208.0512 C9H9ClN4+ 1 208.051 0.93
  209.0588 C9H10ClN4+ 1 209.0589 -0.44
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  50.0151 322947.3 74
  51.023 568283.9 130
  53.0386 457727.5 105
  54.0338 494924.9 113
  56.0495 813331.7 186
  57.0448 411935 94
  61.9793 90858.2 20
  63.0229 872804.2 200
  64.0182 140853.8 32
  64.0308 132340.4 30
  65.0386 1382254.8 317
  66.0339 203790.5 46
  67.0416 265355.7 60
  68.0495 361546.4 83
  69.0448 786495.2 180
  71.0603 231315.6 53
  72.9839 917326.8 210
  76.0182 297828.8 68
  77.0259 328394.6 75
  78.0338 2595678.2 596
  79.0416 266732.8 61
  79.0541 242508.2 55
  80.0494 2197531.2 505
  81.0574 202743.7 46
  82.0286 171250.1 39
  84.0557 1359360.5 312
  90.0339 1263450.1 290
  91.0417 1011579.4 232
  92.0369 852867 196
  92.0495 856190.9 196
  93.0447 1090966.6 250
  93.0572 404421 92
  95.0491 611849.1 140
  95.0602 421980.2 96
  96.0444 1943687.2 446
  98.9996 1067786.1 245
  103.0293 618460.2 142
  104.0494 964893.1 221
  105.0448 4346014.5 999
  106.0528 830237.8 190
  106.065 732215.1 168
  107.0604 922117.1 211
  108.0682 292598.5 67
  109.0523 351973.1 80
  109.0634 803251.7 184
  113.0026 344797.8 79
  116.037 133038.9 30
  117.0449 450753.2 103
  117.0572 275692.7 63
  118.0401 638967.3 146
  118.0526 1464590.2 336
  119.0476 325088.6 74
  119.0605 1525354.8 350
  120.0557 1991836.4 457
  121.0397 691526.3 158
  121.0637 173780.6 39
  122.0713 235225.2 54
  123.0552 782933.8 179
  125.998 95234.2 21
  126.0105 520501.8 119
  127.0184 710908.8 163
  128.0263 111270.8 25
  130.0054 232531.3 53
  130.0402 461572.8 106
  131.0479 328207.9 75
  131.0604 1172524.8 269
  133.0635 1142624.9 262
  133.0756 325194.2 74
  135.055 329196.2 75
  135.0787 130886.1 30
  139.0058 567146.6 130
  141.0213 567645.4 130
  144.9926 185926.9 42
  146.0712 1609327.9 369
  147.0556 187643.8 43
  147.0666 1297986.9 298
  148.0869 415520 95
  153.0088 610627.6 140
  154.0166 164120 37
  156.0554 155817.8 35
  157.0636 805288.1 185
  158.0713 1210947.8 278
  159.0665 175289 40
  159.079 1279986.2 294
  163.0619 188966.3 43
  166.0167 707575 162
  173.0823 1940047.4 445
  174.0901 745105.8 171
  175.0978 107989.9 24
  180.0195 815220.6 187
  181.0276 288149.2 66
  207.0433 247250.4 56
  208.0512 288105.8 66
  209.0588 537558.8 123
//
