ACCESSION: MSBNK-Eawag-EQ00270902
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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-2890000000-31d4d79e2730a75ab91e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.46
  84.0557 C3H6N3+ 1 84.0556 0.58
  97.0636 C4H7N3+ 1 97.0634 1.34
  99.0553 C4H7N2O+ 2 99.0553 0.38
  126.0105 C6H5ClN+ 2 126.0105 0.15
  128.0262 C6H7ClN+ 2 128.0262 0.31
  151.0184 C8H6ClN+ 1 151.0183 0.78
  173.0819 C9H9N4+ 1 173.0822 -1.86
  174.09 C9H10N4+ 1 174.09 0.18
  175.0978 C9H11N4+ 1 175.0978 0.11
  209.0589 C9H10ClN4+ 1 209.0589 0.29
  210.0667 C9H11ClN4+ 1 210.0667 0.24
  212.0585 C9H11ClN3O+ 1 212.0585 -0.05
  256.0597 C9H11ClN5O2+ 1 256.0596 0.3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 2012651.1 50
  84.0557 11566485 291
  97.0636 621036.7 15
  99.0553 1649885.8 41
  126.0105 959076.5 24
  128.0262 5906617 149
  151.0184 873032.6 22
  173.0819 524488.4 13
  174.09 4577598.5 115
  175.0978 36041864 909
  209.0589 39598604 999
  210.0667 5753585.5 145
  212.0585 7204851 181
  256.0597 2339621.2 59
//
