ACCESSION: MSBNK-Eawag-EQ00270904
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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-1940000000-c1f9345e470bf4a7e3d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.94
  71.0605 C3H7N2+ 1 71.0604 1.17
  84.0557 C3H6N3+ 1 84.0556 1.13
  92.0494 C6H6N+ 1 92.0495 -0.38
  97.0635 C4H7N3+ 1 97.0634 0.86
  98.0714 C4H8N3+ 1 98.0713 0.98
  99.0553 C4H7N2O+ 1 99.0553 -0.16
  107.0605 C6H7N2+ 1 107.0604 1.29
  119.0604 C7H7N2+ 1 119.0604 -0.05
  126.0106 C6H5ClN+ 2 126.0105 1.12
  127.0184 C6H6ClN+ 2 127.0183 0.65
  128.0263 C6H7ClN+ 2 128.0262 1.02
  133.0761 C8H9N2+ 1 133.076 0.82
  134.0714 C7H8N3+ 1 134.0713 0.96
  141.0216 C6H6ClN2+ 2 141.0214 1.28
  146.059 C7H6N4+ 1 146.0587 2.28
  146.0714 C8H8N3+ 1 146.0713 1.01
  147.0667 C7H7N4+ 1 147.0665 1.36
  148.0868 C8H10N3+ 1 148.0869 -0.5
  158.0712 C9H8N3+ 1 158.0713 -0.28
  159.0665 C8H7N4+ 1 159.0665 -0.15
  159.0792 C9H9N3+ 1 159.0791 0.79
  167.0376 C8H8ClN2+ 1 167.0371 3.01
  173.0822 C9H9N4+ 1 173.0822 0.34
  174.0901 C9H10N4+ 1 174.09 0.53
  175.0979 C9H11N4+ 1 175.0978 0.54
  181.0277 C7H6ClN4+ 1 181.0276 0.81
  194.0484 C9H9ClN3+ 1 194.048 2.31
  209.059 C9H10ClN4+ 1 209.0589 0.81
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 1489695.8 52
  71.0605 543846.1 19
  84.0557 7627228 270
  92.0494 415354.1 14
  97.0635 337414.1 11
  98.0714 483397.2 17
  99.0553 1034727.5 36
  107.0605 417126.6 14
  119.0604 397888 14
  126.0106 2671989 94
  127.0184 288941.2 10
  128.0263 4345141.5 153
  133.0761 852443 30
  134.0714 635556.7 22
  141.0216 699873.6 24
  146.059 515397.8 18
  146.0714 1885177.9 66
  147.0667 1840369.5 65
  148.0868 834170.8 29
  158.0712 1083953.6 38
  159.0665 297331 10
  159.0792 934364.8 33
  167.0376 952926.1 33
  173.0822 2542680 90
  174.0901 3476225.8 123
  175.0979 28204094 999
  181.0277 666791.9 23
  194.0484 333735.1 11
  209.059 26684932 945
//
