ACCESSION: MSBNK-UFZ-WANA011703B085PH
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0a4i-0290000000-696aaaa948b2d264490a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0555 C3H6N3+ 1 84.0556 -1.47
  99.0554 CH10ClN3+ 2 99.0558 -3.3
  126.0104 C6H5ClN+ 2 126.0105 -0.62
  128.0261 C6H7ClN+ 2 128.0262 -0.49
  151.0178 C8H6ClN+ 1 151.0183 -3.78
  173.0827 C9H9N4+ 1 173.0822 3.21
  174.09 C9H10N4+ 1 174.09 0.05
  175.0978 C9H11N4+ 1 175.0978 -0.12
  194.0485 C9H9ClN3+ 1 194.048 2.87
  209.0588 C9H10ClN4+ 1 209.0589 -0.09
  210.0666 C9H11ClN4+ 1 210.0667 -0.22
  212.0584 C9H11ClN3O+ 1 212.0585 -0.6
  226.0619 C9H11ClN4O+ 1 226.0616 1.19
  256.0595 C9H11ClN5O2+ 1 256.0596 -0.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.0555 69777.4 156
  99.0554 3988.2 8
  126.0104 15199.8 34
  128.0261 14412.9 32
  151.0178 2007.1 4
  173.0827 1807.6 4
  174.09 42558.4 95
  175.0978 274007.8 615
  194.0485 2822.7 6
  209.0588 314636.6 706
  210.0666 155388.9 348
  212.0584 156419 351
  226.0619 3296.2 7
  256.0595 444971.8 999
//