ACCESSION: EA270902
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 15%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 10439698
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.0597
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0496 1 C3H6N+ 56.0495 2.4
  84.0556 1 C3H6N3+ 84.0556 0.19
  173.0829 1 C9H9N4+ 173.0822 4.43
  174.0899 1 C9H10N4+ 174.09 -0.45
  175.0978 1 C9H11N4+ 175.0978 -0.36
  194.0479 1 C9H9ClN3+ 194.048 -0.42
  209.0588 1 C9H10ClN4+ 209.0589 -0.15
  210.0666 1 C9H11ClN4+ 210.0667 -0.45
  212.0583 1 C9H11ClN3O+ 212.0585 -0.83
  226.0609 1 C9H11ClN4O+ 226.0616 -3.14
  256.0596 1 C9H11ClN5O2+ 256.0596 0.12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0496 2783.4 1
  84.0556 44500.5 26
  173.0829 3327.8 1
  174.0899 51246.6 30
  175.0978 292503.3 175
  194.0479 4184.7 2
  209.0588 358195.1 214
  210.0666 270981.6 162
  212.0583 226849.9 135
  226.0609 8260.1 4
  256.0596 1667068.7 999
