ACCESSION: MSBNK-Eawag-EA270914
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2709

CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀ClN₅O₂
CH$EXACT_MASS: 255.0523
CH$SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
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 138261-41-3
CH$LINK: CHEBI 5870
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-08fr-0390000000-cd43a26592c90246a64d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0556 C3H6N3+ 1 84.0556 0.19
  99.0552 C4H7N2O+ 1 99.0553 -0.9
  128.0262 C6H7ClN+ 2 128.0262 0.13
  173.082 C9H9N4+ 1 173.0822 -0.77
  174.09 C9H10N4+ 1 174.09 0.19
  175.0978 C9H11N4+ 1 175.0978 0.16
  180.0448 C9H9ClN2+ 1 180.0449 -0.43
  194.0478 C9H9ClN3+ 1 194.048 -0.63
  195.0315 C9H8ClN2O+ 2 195.032 -2.5
  208.0509 C9H9ClN4+ 1 208.051 -0.46
  209.0589 C9H10ClN4+ 1 209.0589 0.43
  210.0667 C9H11ClN4+ 1 210.0667 -0.03
  212.0585 C9H11ClN3O+ 1 212.0585 -0.17
  226.0616 C9H11ClN4O+ 1 226.0616 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.0556 459628 33
  99.0552 18900.2 1
  128.0262 626446.1 45
  173.082 55929.4 4
  174.09 1951007.4 142
  175.0978 9775048.6 712
  180.0448 32653.2 2
  194.0478 61771 4
  195.0315 20651.2 1
  208.0509 46378.7 3
  209.0589 13704703.8 999
  210.0667 11410951.8 831
  212.0585 8791579.5 640
  226.0616 613686.4 44
//