ACCESSION: EA270903
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  56.0493 1 C3H6N+ 56.0495 -2.42
  84.0556 1 C3H6N3+ 84.0556 -0.16
  98.0713 1 C4H8N3+ 98.0713 0.27
  99.0551 1 C4H7N2O+ 99.0553 -2.21
  126.0106 1 C6H5ClN+ 126.0105 0.53
  128.026 1 C6H7ClN+ 128.0262 -0.96
  151.0184 1 C8H6ClN+ 151.0183 0.28
  167.0245 1 C7H6ClN3+ 167.0245 0.32
  173.0821 1 C9H9N4+ 173.0822 -0.36
  174.0899 1 C9H10N4+ 174.09 -0.39
  175.0978 1 C9H11N4+ 175.0978 -0.3
  193.0397 1 C9H8ClN3+ 193.0401 -1.95
  209.0588 1 C9H10ClN4+ 209.0589 -0.05
  210.0665 1 C9H11ClN4+ 210.0667 -0.88
  212.0582 1 C9H11ClN3O+ 212.0585 -1.25
  256.0594 1 C9H11ClN5O2+ 256.0596 -0.85
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0493 10754.6 11
  84.0556 149272.7 163
  98.0713 4598.4 5
  99.0551 11442.6 12
  126.0106 12707.1 13
  128.026 67271.1 73
  151.0184 15715.4 17
  167.0245 4080.8 4
  173.0821 10517.9 11
  174.0899 121369.9 132
  175.0978 860691.7 942
  193.0397 6208.4 6
  209.0588 912633.1 999
  210.0665 174932.8 191
  212.0582 273258.9 299
  256.0594 156280.1 171
