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MassBank Record: MSBNK-Eawag-EA270901

Imidacloprid; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA270901
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 7500
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$SPLASH: splash10-08fr-0390000000-ab06f369da2af69be924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0556 C3H6N3+ 1 84.0556 0.31
  99.0551 C4H7N2O+ 1 99.0553 -2.11
  128.0262 C6H7ClN+ 2 128.0262 0.13
  151.0185 C8H6ClN+ 1 151.0183 1.34
  173.0823 C9H9N4+ 1 173.0822 0.5
  174.09 C9H10N4+ 1 174.09 0.24
  175.0978 C9H11N4+ 1 175.0978 -0.13
  194.0479 C9H9ClN3+ 1 194.048 -0.47
  208.0503 C9H9ClN4+ 1 208.051 -3.49
  209.059 C9H10ClN4+ 1 209.0589 0.62
  210.0667 C9H11ClN4+ 1 210.0667 0.16
  212.0584 C9H11ClN3O+ 1 212.0585 -0.74
  226.0617 C9H11ClN4O+ 1 226.0616 0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  84.0556 543296 33
  99.0551 51664.7 3
  128.0262 800125.9 49
  151.0185 28329.1 1
  173.0823 62699.4 3
  174.09 2278647 139
  175.0978 11419643.6 699
  194.0479 76947.1 4
  208.0503 58747.2 3
  209.059 16298035.9 999
  210.0667 13804784 846
  212.0584 10720302 657
  226.0617 784417.6 48
//

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