ACCESSION: EA270904
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  56.0494 1 C3H6N+ 56.0495 -1.53
  71.0602 1 C3H7N2+ 71.0604 -2.74
  84.0556 1 C3H6N3+ 84.0556 0.08
  97.0635 1 C4H7N3+ 97.0634 0.01
  98.0713 1 C4H8N3+ 98.0713 -0.24
  99.0553 1 C4H7N2O+ 99.0553 -0.3
  126.0105 1 C6H5ClN+ 126.0105 -0.42
  128.0262 1 C6H7ClN+ 128.0262 -0.03
  133.0755 1 C8H9N2+ 133.076 -3.79
  141.0211 1 C9H3NO+ 141.0209 1.52
  146.059 1 C7H6N4+ 146.0587 2.28
  146.0711 1 C8H8N3+ 146.0713 -1.12
  147.0663 1 C7H7N4+ 147.0665 -1.65
  151.0184 1 C8H6ClN+ 151.0183 0.41
  167.0237 1 C7H6ClN3+ 167.0245 -4.65
  173.0824 1 C9H9N4+ 173.0822 1.14
  174.09 1 C9H10N4+ 174.09 0.19
  175.0979 1 C9H11N4+ 175.0978 0.44
  176.0827 1 C9H10N3O+ 176.0818 4.72
  193.04 1 C9H8ClN3+ 193.0401 -0.76
  194.0486 1 C9H9ClN3+ 194.048 3.5
  209.059 1 C9H10ClN4+ 209.0589 0.52
  210.0668 1 C9H11ClN4+ 210.0667 0.64
  212.0584 1 C9H11ClN3O+ 212.0585 -0.36
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0494 14593.2 14
  71.0602 3484.2 3
  84.0556 136640 138
  97.0635 12947.1 13
  98.0713 8567 8
  99.0553 27535.5 27
  126.0105 36963.2 37
  128.0262 110820.1 112
  133.0755 3503.8 3
  141.0211 7321.9 7
  146.059 4900.8 4
  146.0711 10569.4 10
  147.0663 6573.4 6
  151.0184 17269.1 17
  167.0237 7241.8 7
  173.0824 23712.9 24
  174.09 131580 133
  175.0979 986434.6 999
  176.0827 6447.6 6
  193.04 10214.6 10
  194.0486 9379.5 9
  209.059 839008.7 849
  210.0668 54629.6 55
  212.0584 73569.6 74
