ACCESSION: MSBNK-Eawag-EQ00270905
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0a6r-1920000000-7258787fb9df7d50198c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.94
  57.0448 C2H5N2+ 1 57.0447 0.6
  65.0385 C5H5+ 1 65.0386 -0.48
  69.0448 C3H5N2+ 1 69.0447 0.7
  71.0603 C3H7N2+ 1 71.0604 -0.76
  80.0495 C5H6N+ 1 80.0495 0.04
  84.0557 C3H6N3+ 1 84.0556 1.04
  90.0338 C6H4N+ 1 90.0338 0.05
  92.0494 C6H6N+ 1 92.0495 -0.88
  93.0574 C6H7N+ 1 93.0573 0.9
  96.0444 C5H6NO+ 2 96.0444 0.14
  98.0713 C4H8N3+ 1 98.0713 0.36
  98.9997 C5H4Cl+ 1 98.9996 0.98
  99.0554 C4H7N2O+ 2 99.0553 0.69
  105.0448 C6H5N2+ 1 105.0447 0.26
  106.0652 C7H8N+ 1 106.0651 0.86
  107.0604 C6H7N2+ 1 107.0604 0.58
  108.0682 C6H8N2+ 1 108.0682 0.2
  110.0603 C6H8NO+ 2 110.06 2.64
  113.0027 C5H4ClN+ 2 113.0027 0.04
  114.0109 C5H5ClN+ 1 114.0105 3.37
  118.0527 C7H6N2+ 1 118.0525 1.46
  119.048 C6H5N3+ 1 119.0478 1.32
  119.0605 C7H7N2+ 1 119.0604 0.91
  120.0557 C6H6N3+ 1 120.0556 1.03
  122.0713 C6H8N3+ 1 122.0713 0.28
  126.0106 C6H5ClN+ 2 126.0105 0.39
  127.0183 C6H6ClN+ 2 127.0183 -0.19
  128.0262 C6H7ClN+ 2 128.0262 0.19
  131.0605 C8H7N2+ 1 131.0604 1.14
  132.0558 C7H6N3+ 1 132.0556 1.17
  132.0682 C8H8N2+ 1 132.0682 -0.35
  133.0635 C7H7N3+ 1 133.0634 0.61
  133.076 C8H9N2+ 1 133.076 -0.45
  134.0713 C7H8N3+ 1 134.0713 0.17
  135.079 C7H9N3+ 1 135.0791 -0.94
  139.0058 C6H4ClN2+ 2 139.0058 0.6
  140.0263 C7H7ClN+ 1 140.0262 1.14
  141.0216 C6H6ClN2+ 2 141.0214 1.07
  144.0212 C6H7ClNO+ 2 144.0211 1.05
  146.059 C7H6N4+ 1 146.0587 1.97
  146.0713 C8H8N3+ 1 146.0713 0.49
  147.0666 C7H7N4+ 1 147.0665 0.53
  148.0868 C8H10N3+ 1 148.0869 -1.12
  157.0636 C9H7N3+ 1 157.0634 1.06
  158.0713 C9H8N3+ 1 158.0713 0.01
  159.0667 C8H7N4+ 1 159.0665 1
  159.079 C9H9N3+ 1 159.0791 -0.36
  166.0166 C7H5ClN3+ 1 166.0167 -0.47
  167.0369 C8H8ClN2+ 1 167.0371 -0.74
  173.0823 C9H9N4+ 1 173.0822 0.69
  174.09 C9H10N4+ 1 174.09 0
  175.0979 C9H11N4+ 1 175.0978 0.37
  180.0192 C7H5ClN4+ 1 180.0197 -3.01
  180.0327 C8H7ClN3+ 1 180.0323 2.14
  181.0275 C7H6ClN4+ 1 181.0276 -0.28
  191.0931 C9H11N4O+ 1 191.0927 1.68
  194.0484 C9H9ClN3+ 1 194.048 2.47
  207.0431 C9H8ClN4+ 1 207.0432 -0.63
  208.0512 C9H9ClN4+ 1 208.051 1.01
  209.059 C9H10ClN4+ 1 209.0589 0.73
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.0495 1274813.9 74
  57.0448 444956.8 25
  65.0385 353088.5 20
  69.0448 259167.5 15
  71.0603 347212.6 20
  80.0495 459832.4 26
  84.0557 5472329 318
  90.0338 538028.3 31
  92.0494 623914.1 36
  93.0574 452687.8 26
  96.0444 256054 14
  98.0713 290627.9 16
  98.9997 481297.4 28
  99.0554 657724 38
  105.0448 967014.6 56
  106.0652 1088920 63
  107.0604 980975.1 57
  108.0682 281036.4 16
  110.0603 242648.3 14
  113.0027 344096.9 20
  114.0109 263022.4 15
  118.0527 274261.5 15
  119.048 388838.5 22
  119.0605 1124808.8 65
  120.0557 672346.5 39
  122.0713 187764.3 10
  126.0106 2238168.2 130
  127.0183 541754.1 31
  128.0262 2182110 127
  131.0605 845812.3 49
  132.0558 538596.4 31
  132.0682 295680.5 17
  133.0635 2020860.1 117
  133.076 1249722.1 72
  134.0713 1284578.9 74
  135.079 216601.2 12
  139.0058 215560.2 12
  140.0263 251647 14
  141.0216 1444033.8 84
  144.0212 247089 14
  146.059 615110 35
  146.0713 2728961 158
  147.0666 3707018.2 215
  148.0868 1389500.2 80
  157.0636 340879.4 19
  158.0713 1843802.1 107
  159.0667 301244.3 17
  159.079 2077139.6 120
  166.0166 515896.3 30
  167.0369 813766.4 47
  173.0823 3922381 228
  174.09 2934218.5 170
  175.0979 13228439 770
  180.0192 181478.8 10
  180.0327 334545.1 19
  181.0275 1032663.4 60
  191.0931 980280.8 57
  194.0484 380082.2 22
  207.0431 236339.6 13
  208.0512 974975.9 56
  209.059 17150094 999
//
