ACCESSION: EA270905
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  71.0605 1 C3H7N2+ 71.0604 1.76
  84.0556 1 C3H6N3+ 84.0556 -0.04
  97.0635 1 C4H7N3+ 97.0634 0.53
  98.0714 1 C4H8N3+ 98.0713 1.39
  99.0553 1 C4H7N2O+ 99.0553 0.51
  107.0605 1 C6H7N2+ 107.0604 0.98
  113.0025 1 C5H4ClN+ 113.0027 -1.67
  114.0096 1 C8H2O+ 114.01 -3.91
  119.0607 1 C7H7N2+ 119.0604 2.98
  126.0105 1 C6H5ClN+ 126.0105 -0.42
  127.0181 1 C9H3O+ 127.0178 2.04
  128.0262 1 C6H7ClN+ 128.0262 0.21
  133.0629 1 C7H7N3+ 133.0634 -4.05
  133.076 1 C8H9N2+ 133.076 -0.26
  141.0215 1 C6H6ClN2+ 141.0214 0.83
  146.0587 1 C7H6N4+ 146.0587 0.02
  146.0712 1 C8H8N3+ 146.0713 -0.64
  147.0665 1 C7H7N4+ 147.0665 -0.22
  148.0872 1 C8H10N3+ 148.0869 1.66
  151.0181 1 C8H6ClN+ 151.0183 -1.51
  158.0708 1 C9H8N3+ 158.0713 -3
  159.067 1 C8H7N4+ 159.0665 2.88
  159.0792 1 C9H9N3+ 159.0791 0.64
  167.0245 1 C7H6ClN3+ 167.0245 0.02
  167.037 1 C8H8ClN2+ 167.0371 -0.31
  173.0822 1 C9H9N4+ 173.0822 0.1
  174.0899 1 C9H10N4+ 174.09 -0.68
  175.0978 1 C9H11N4+ 175.0978 -0.02
  176.0825 1 C9H10N3O+ 176.0818 3.98
  180.0318 1 C8H7ClN3+ 180.0323 -2.73
  181.0277 1 C7H6ClN4+ 181.0276 0.72
  193.0402 1 C9H8ClN3+ 193.0401 0.33
  194.0478 1 C9H9ClN3+ 194.048 -0.73
  209.0588 1 C9H10ClN4+ 209.0589 -0.05
  212.0583 1 C9H11ClN3O+ 212.0585 -1.11
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0495 13632.8 15
  71.0605 4377.1 5
  84.0556 101027.1 118
  97.0635 6481.8 7
  98.0714 7947.8 9
  99.0553 16603.8 19
  107.0605 3336.3 3
  113.0025 3479.3 4
  114.0096 3244.3 3
  119.0607 4513.5 5
  126.0105 67296.6 78
  127.0181 6103.7 7
  128.0262 78432 91
  133.0629 5784.9 6
  133.076 14933.7 17
  141.0215 13106.3 15
  146.0587 10687.8 12
  146.0712 44416.7 52
  147.0665 31554.3 36
  148.0872 10912.2 12
  151.0181 10700.4 12
  158.0708 12633.4 14
  159.067 4654.6 5
  159.0792 12234.2 14
  167.0245 7536.3 8
  167.037 18014.1 21
  173.0822 51209.4 60
  174.0899 109524.7 128
  175.0978 852472.8 999
  176.0825 5062.3 5
  180.0318 9703.6 11
  181.0277 19906.5 23
  193.0402 6819.4 7
  194.0478 14417.5 16
  209.0588 675176.9 791
  212.0583 8625.6 10
