ACCESSION: MSBNK-UFZ-WANA0117155BE0PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.062 min

MS$FOCUSED_ION: BASE_PEAK 239.151
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5895812
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$SPLASH: splash10-056r-1940000000-6b78a433c79a4cb1ed96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.81
  71.0605 C3H7N2+ 1 71.0604 1.5
  72.0684 C3H8N2+ 1 72.0682 2.58
  84.0558 C3H6N3+ 1 84.0556 2.15
  90.034 C6H4N+ 1 90.0338 2.28
  97.0636 C4H7N3+ 1 97.0634 1.77
  98.0715 C4H8N3+ 1 98.0713 2.37
  99.0555 C4H7N2O+ 2 99.0553 2.39
  126.0108 C6H5ClN+ 1 126.0105 2.57
  127.0185 C6H6ClN+ 2 127.0183 0.99
  128.0264 C6H7ClN+ 1 128.0262 2.23
  133.0764 C8H9N2+ 1 133.076 2.48
  141.0217 C6H6ClN2+ 1 141.0214 2.23
  146.059 C7H6N4+ 1 146.0587 2.35
  146.0717 C8H8N3+ 1 146.0713 2.85
  147.0668 C7H7N4+ 1 147.0665 2.02
  151.0189 C8H6ClN+ 1 151.0183 3.64
  153.022 C7H6ClN2+ 1 153.0214 3.7
  158.0716 C9H8N3+ 1 158.0713 1.88
  167.0248 C7H6ClN3+ 1 167.0245 1.77
  167.0374 C8H8ClN2+ 1 167.0371 1.93
  168.0327 C7H7ClN3+ 1 168.0323 2.21
  173.0827 C9H9N4+ 1 173.0822 3.04
  174.0905 C9H10N4+ 1 174.09 3.02
  175.0982 C9H11N4+ 1 175.0978 2.4
  176.0817 C9H10N3O+ 1 176.0818 -0.78
  180.0326 C8H7ClN3+ 1 180.0323 1.71
  181.028 C7H6ClN4+ 1 181.0276 2.23
  181.0406 C8H8ClN3+ 1 181.0401 2.63
  193.0404 C9H8ClN3+ 1 193.0401 1.17
  194.0484 C9H9ClN3+ 1 194.048 2.28
  209.0593 C9H10ClN4+ 1 209.0589 2.29
  210.0671 C9H11ClN4+ 1 210.0667 1.86
  212.059 C9H11ClN3O+ 1 212.0585 2.18
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0494 13300.6 27
  71.0605 4491.1 9
  72.0684 2332.9 4
  84.0558 75645 158
  90.034 3622 7
  97.0636 6031.9 12
  98.0715 6073.7 12
  99.0555 13468.1 28
  126.0108 44407.5 92
  127.0185 2687 5
  128.0264 51771.3 108
  133.0764 6548.3 13
  141.0217 8372.7 17
  146.059 7266.6 15
  146.0717 19819.9 41
  147.0668 15439.3 32
  151.0189 4908.1 10
  153.022 2063 4
  158.0716 6768.5 14
  167.0248 4322.1 9
  167.0374 9283.2 19
  168.0327 1675.1 3
  173.0827 21161.7 44
  174.0905 61761.8 129
  175.0982 477995.3 999
  176.0817 2189.2 4
  180.0326 2543 5
  181.028 7788.1 16
  181.0406 1033.7 2
  193.0404 4500.7 9
  194.0484 6467.8 13
  209.0593 353858.3 739
  210.0671 6212 12
  212.059 5282 11
//