ACCESSION: MSBNK-UFZ-WANA0117213166PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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; Environmental Standard
CH$FORMULA: C₉H₁₀ClN₅O₂
CH$EXACT_MASS: 255.05230224
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$LINK: CHEMSPIDER 77934
CH$LINK: COMPTOX DTXSID5032442

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.012 min

MS$FOCUSED_ION: BASE_PEAK 239.1511
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5876656
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 3.11.2

PK$SPLASH: splash10-056r-1930000000-28a57649d2b36064a7ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.86
  65.0383 C5H5+ 1 65.0386 -3.61
  69.0446 C3H5N2+ 1 69.0447 -1.55
  71.0603 C3H7N2+ 1 71.0604 -1.2
  72.0682 C3H8N2+ 1 72.0682 -0.18
  84.0556 C3H6N3+ 1 84.0556 0.1
  90.0339 C6H4N+ 1 90.0338 0.56
  91.0416 C6H5N+ 1 91.0417 -0.96
  92.0496 C6H6N+ 1 92.0495 1.28
  93.0575 C6H7N+ 1 93.0573 1.67
  97.0635 C4H7N3+ 1 97.0634 0.13
  98.0713 C4H8N3+ 1 98.0713 -0.11
  98.9995 C5H4Cl+ 1 98.9996 -0.93
  99.0553 C4H7N2O+ 2 99.0553 0.48
  105.045 C6H5N2+ 1 105.0447 2.15
  106.0652 C7H8N+ 1 106.0651 0.59
  107.0605 C6H7N2+ 1 107.0604 0.97
  113.0026 C5H4ClN+ 2 113.0027 -0.27
  114.0106 C5H5ClN+ 1 114.0105 0.88
  119.0478 C6H5N3+ 1 119.0478 0.13
  119.0603 C7H7N2+ 1 119.0604 -0.41
  120.0559 C6H6N3+ 1 120.0556 1.9
  121.0635 C6H7N3+ 1 121.0634 0.69
  126.0106 C6H5ClN+ 2 126.0105 0.53
  127.014 CH6ClN3O2+ 1 127.0143 -2.52
  127.0185 C6H6ClN+ 2 127.0183 1.01
  128.0262 C6H7ClN+ 2 128.0262 -0.01
  131.048 C7H5N3+ 1 131.0478 1.5
  131.0605 C8H7N2+ 1 131.0604 1.01
  132.0556 C7H6N3+ 1 132.0556 -0.13
  132.0688 C8H8N2+ 1 132.0682 4.36
  133.0635 C7H7N3+ 1 133.0634 0.22
  133.076 C8H9N2+ 1 133.076 -0.14
  134.0714 C7H8N3+ 1 134.0713 0.8
  139.0058 C6H4ClN2+ 2 139.0058 0.11
  140.0139 C6H5ClN2+ 1 140.0136 2.5
  140.0262 C7H7ClN+ 1 140.0262 0.3
  141.0215 C6H6ClN2+ 2 141.0214 0.42
  144.0209 C6H7ClNO+ 2 144.0211 -0.84
  146.0588 C7H6N4+ 1 146.0587 0.48
  146.0714 C8H8N3+ 1 146.0713 0.67
  147.0666 C7H7N4+ 1 147.0665 0.37
  147.0792 C8H9N3+ 1 147.0791 0.87
  148.087 C8H10N3+ 1 148.0869 0.56
  151.0186 C8H6ClN+ 1 151.0183 1.74
  152.0138 C7H5ClN2+ 1 152.0136 1.34
  153.0211 C7H6ClN2+ 1 153.0214 -1.67
  154.0167 C6H5ClN3+ 2 154.0167 0.33
  157.0634 C9H7N3+ 1 157.0634 -0.13
  158.0714 C9H8N3+ 1 158.0713 0.92
  159.0665 C8H7N4+ 1 159.0665 -0.22
  159.0792 C9H9N3+ 1 159.0791 0.63
  160.0872 C9H10N3+ 1 160.0869 1.96
  166.0168 C7H5ClN3+ 1 166.0167 0.93
  167.0372 C8H8ClN2+ 1 167.0371 0.91
  173.0824 C9H9N4+ 1 173.0822 1.34
  174.0902 C9H10N4+ 1 174.09 1.25
  175.0979 C9H11N4+ 1 175.0978 0.63
  180.0324 C8H7ClN3+ 1 180.0323 0.8
  181.0276 C7H6ClN4+ 1 181.0276 0.31
  191.0933 C9H11N4O+ 1 191.0927 3.07
  192.0324 C9H7ClN3+ 1 192.0323 0.48
  193.0407 C9H8ClN3+ 1 193.0401 3.09
  194.0481 C9H9ClN3+ 1 194.048 0.57
  207.0439 C9H8ClN4+ 1 207.0432 3.36
  208.0514 C9H9ClN4+ 1 208.051 2.03
  209.0589 C9H10ClN4+ 1 209.0589 0.35
  210.0674 C9H11ClN4+ 1 210.0667 3.33
  212.0584 C9H11ClN3O+ 1 212.0585 -0.54
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  56.0493 17169.5 27
  65.0383 1633.1 2
  69.0446 1963.3 3
  71.0603 5043.9 7
  72.0682 2600.9 4
  84.0556 105869.1 167
  90.0339 29752.7 47
  91.0416 4772.5 7
  92.0496 3346.7 5
  93.0575 2591.9 4
  97.0635 4854 7
  98.0713 8032.2 12
  98.9995 3206.1 5
  99.0553 14312.3 22
  105.045 2975.3 4
  106.0652 6891.5 10
  107.0605 7462.2 11
  113.0026 7391.1 11
  114.0106 4847.4 7
  119.0478 4293.8 6
  119.0603 5019.4 7
  120.0559 1687.5 2
  121.0635 2176.1 3
  126.0106 99905.3 157
  127.014 2403.9 3
  127.0185 5829.9 9
  128.0262 61576 97
  131.048 2018.2 3
  131.0605 3856.5 6
  132.0556 4186.8 6
  132.0688 1372.9 2
  133.0635 12527.3 19
  133.076 23501.4 37
  134.0714 10748.9 16
  139.0058 3938.9 6
  140.0139 2971.3 4
  140.0262 2797.7 4
  141.0215 20409.3 32
  144.0209 2457.8 3
  146.0588 14051.8 22
  146.0714 51721.7 81
  147.0666 55094.2 87
  147.0792 4224.5 6
  148.087 18060.9 28
  151.0186 5753.6 9
  152.0138 3704.9 5
  153.0211 2429.4 3
  154.0167 1532.1 2
  157.0634 1648.1 2
  158.0714 23271.8 36
  159.0665 4688.5 7
  159.0792 25222.2 39
  160.0872 2190.5 3
  166.0168 3041.5 4
  167.0372 21266.4 33
  173.0824 65277.5 103
  174.0902 86715.7 137
  175.0979 631999.1 999
  180.0324 4825.7 7
  181.0276 24106.8 38
  191.0933 3750.3 5
  192.0324 1713.6 2
  193.0407 4185.3 6
  194.0481 12344.4 19
  207.0439 1307.5 2
  208.0514 3878.2 6
  209.0589 512502.5 810
  210.0674 2451.7 3
  212.0584 2769.1 4
//