ACCESSION: MSBNK-UFZ-WANA011711C9CFPH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-056r-1960000000-f64fba06ea9a5582c1cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.12
  71.0603 C3H7N2+ 1 71.0604 -1.4
  72.068 C3H8N2+ 1 72.0682 -2.18
  84.0556 C3H6N3+ 1 84.0556 0.16
  90.0343 C6H4N+ 1 90.0338 4.99
  97.0635 C4H7N3+ 1 97.0634 0.52
  98.0714 C4H8N3+ 1 98.0713 1.12
  99.0554 C4H7N2O+ 2 99.0553 0.77
  126.0106 C6H5ClN+ 2 126.0105 0.51
  127.0185 C6H6ClN+ 1 127.0183 1.59
  128.0262 C6H7ClN+ 2 128.0262 0.33
  141.0214 C6H6ClN2+ 2 141.0214 0.28
  146.0587 C7H6N4+ 1 146.0587 -0.27
  146.0714 C8H8N3+ 1 146.0713 1.07
  147.0663 C7H7N4+ 1 147.0665 -1.72
  151.0185 C8H6ClN+ 1 151.0183 1.22
  167.0247 C7H6ClN3+ 1 167.0245 1.13
  167.0371 C8H8ClN2+ 1 167.0371 0.38
  168.0451 C8H9ClN2+ 1 168.0449 1.11
  173.0824 C9H9N4+ 1 173.0822 1.27
  174.0902 C9H10N4+ 1 174.09 1.27
  175.0979 C9H11N4+ 1 175.0978 0.66
  176.0819 C9H10N3O+ 1 176.0818 0.52
  180.0325 C8H7ClN3+ 1 180.0323 1.03
  181.0272 C7H6ClN4+ 1 181.0276 -1.99
  181.0404 C8H8ClN3+ 1 181.0401 1.37
  193.0406 C9H8ClN3+ 1 193.0401 2.36
  194.048 C9H9ClN3+ 1 194.048 0.47
  195.0323 C9H8ClN2O+ 1 195.032 1.52
  195.0434 C8H8ClN4+ 1 195.0432 1.27
  209.059 C9H10ClN4+ 1 209.0589 0.69
  210.0667 C9H11ClN4+ 1 210.0667 0.19
  212.0586 C9H11ClN3O+ 1 212.0585 0.24
  256.0597 C9H11ClN5O2+ 1 256.0596 0.57
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0492 16830.3 27
  71.0603 1588.9 2
  72.068 4006.5 6
  84.0556 130617.2 215
  90.0343 989.2 1
  97.0635 10736.1 17
  98.0714 5924 9
  99.0554 18317.7 30
  126.0106 44230.4 73
  127.0185 1747.1 2
  128.0262 78560.4 129
  141.0214 2186.9 3
  146.0587 1842.7 3
  146.0714 2619.7 4
  147.0663 1325.4 2
  151.0185 12003.5 19
  167.0247 4580.2 7
  167.0371 3181.1 5
  168.0451 1679.5 2
  173.0824 6705.2 11
  174.0902 80791.4 133
  175.0979 605076.1 999
  176.0819 2192.8 3
  180.0325 1511.7 2
  181.0272 2859.3 4
  181.0404 2352.9 3
  193.0406 5076 8
  194.048 3910.6 6
  195.0323 2451.6 4
  195.0434 1956.8 3
  209.059 523881.6 864
  210.0667 55993.5 92
  212.0586 74602.5 123
  256.0597 7045.6 11
//