ACCESSION: MSBNK-UFZ-WANA011705070APH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.010 min

MS$FOCUSED_ION: BASE_PEAK 256.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4828771.5
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$SPLASH: splash10-0a6r-1690000000-db71edf3621bc24a14d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0556 C3H6N3+ 1 84.0556 -0.02
  99.0554 CH10ClN3+ 2 99.0558 -4
  126.0106 C6H5ClN+ 2 126.0105 1.01
  128.0262 C6H7ClN+ 2 128.0262 0.58
  151.0184 C8H6ClN+ 1 151.0183 0.67
  173.0825 C9H9N4+ 1 173.0822 2.16
  174.0903 C9H10N4+ 1 174.09 1.54
  175.098 C9H11N4+ 1 175.0978 0.93
  194.048 C9H9ClN3+ 1 194.048 0.27
  209.059 C9H10ClN4+ 1 209.0589 0.93
  210.0668 C9H11ClN4+ 1 210.0667 0.65
  212.0586 C9H11ClN3O+ 1 212.0585 0.34
  256.0597 C9H11ClN5O2+ 1 256.0596 0.46
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  84.0556 122512.8 261
  99.0554 8513.9 18
  126.0106 23436.2 49
  128.0262 51307.6 109
  151.0184 5458.5 11
  173.0825 4797.2 10
  174.0903 62415.7 132
  175.098 467987.8 997
  194.048 2485.2 5
  209.059 468857.8 999
  210.0668 106777.7 227
  212.0586 138654.2 295
  256.0597 83917.1 178
//