ACCESSION: MSBNK-Eawag-EQ00270903
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2709
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
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523022
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$LINK: CHEMSPIDER 77934
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.086 min
MS$FOCUSED_ION: BASE_PEAK 256.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 237713302.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-056r-2960000000-947d9882ecb1a9eacf61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.8
  84.0557 C3H6N3+ 1 84.0556 0.86
  97.0634 C4H7N3+ 1 97.0634 -0.32
  98.0713 C4H8N3+ 1 98.0713 0.12
  99.0553 C4H7N2O+ 2 99.0553 0.23
  126.0107 C6H5ClN+ 1 126.0105 1.18
  128.0263 C6H7ClN+ 2 128.0262 0.78
  146.0714 C8H8N3+ 1 146.0713 0.91
  151.0182 C8H6ClN+ 1 151.0183 -0.84
  167.0373 C8H8ClN2+ 1 167.0371 1.27
  173.0823 C9H9N4+ 1 173.0822 0.69
  174.0901 C9H10N4+ 1 174.09 0.79
  175.0979 C9H11N4+ 1 175.0978 0.45
  209.059 C9H10ClN4+ 1 209.0589 0.66
  210.0668 C9H11ClN4+ 1 210.0667 0.68
  212.0587 C9H11ClN3O+ 1 212.0585 0.67
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 1435651.9 38
  84.0557 9897416 267
  97.0634 550523.2 14
  98.0713 586734.5 15
  99.0553 1785831 48
  126.0107 2133240 57
  128.0263 6215692.5 168
  146.0714 585483.6 15
  151.0182 731852.2 19
  167.0373 590927.6 15
  173.0823 1064436.1 28
  174.0901 4144532.8 112
  175.0979 36925592 999
  209.059 34334024 928
  210.0668 1145300.6 30
  212.0587 1125933.1 30
//
