ACCESSION: MSBNK-Eawag-EA270909
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0a6r-0690000000-9173158042e8e8d6abad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  71.0603 C3H7N2+ 1 71.0604 -0.91
  84.0556 C3H6N3+ 1 84.0556 -0.4
  97.0634 C4H7N3+ 1 97.0634 -0.3
  98.0713 C4H8N3+ 1 98.0713 0.68
  99.0553 C4H7N2O+ 1 99.0553 -0.3
  126.0105 C6H5ClN+ 2 126.0105 -0.03
  127.0182 C6H6ClN+ 2 127.0183 -1.32
  128.0261 C6H7ClN+ 2 128.0262 -0.42
  129.0534 C4H7N3O2+ 2 129.0533 0.87
  151.0183 C8H6ClN+ 1 151.0183 -0.12
  167.0245 C7H6ClN3+ 1 167.0245 0.38
  167.0368 C8H8ClN2+ 1 167.0371 -1.45
  168.0324 C7H7ClN3+ 1 168.0323 0.59
  173.0824 C9H9N4+ 1 173.0822 1.31
  174.09 C9H10N4+ 1 174.09 -0.22
  175.0978 C9H11N4+ 1 175.0978 -0.36
  176.0824 C9H10N3O+ 1 176.0818 3.02
  180.0454 C9H9ClN2+ 1 180.0449 2.62
  181.0401 C8H8ClN3+ 1 181.0401 -0.15
  193.0401 C9H8ClN3+ 1 193.0401 -0.4
  194.0478 C9H9ClN3+ 1 194.048 -0.68
  195.032 C9H8ClN2O+ 1 195.032 0.17
  195.0433 C8H8ClN4+ 1 195.0432 0.72
  196.0635 C9H11ClN3+ 1 196.0636 -0.52
  209.0588 C9H10ClN4+ 1 209.0589 -0.29
  210.0665 C9H11ClN4+ 1 210.0667 -0.64
  212.0584 C9H11ClN3O+ 1 212.0585 -0.59
  226.0614 C9H11ClN4O+ 1 226.0616 -0.89
  238.0492 C9H9ClN5O+ 1 238.049 0.87
  256.0594 C9H11ClN5O2+ 1 256.0596 -0.74
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0494 102425 7
  71.0603 18127.1 1
  84.0556 1912801.2 147
  97.0634 71850.8 5
  98.0713 57653.6 4
  99.0553 189094.8 14
  126.0105 188543.2 14
  127.0182 25252.6 1
  128.0261 1108299.1 85
  129.0534 14537.3 1
  151.0183 178030.1 13
  167.0245 46718.3 3
  167.0368 29484.3 2
  168.0324 20451.4 1
  173.0824 139247.7 10
  174.09 1637557.7 126
  175.0978 12518516.7 964
  176.0824 24374 1
  180.0454 13507.3 1
  181.0401 26767.9 2
  193.0401 70885.1 5
  194.0478 59851.8 4
  195.032 54671.7 4
  195.0433 35836.8 2
  196.0635 17074.2 1
  209.0588 12966538.7 999
  210.0665 2876108.6 221
  212.0584 3795958.9 292
  226.0614 42262.3 3
  238.0492 30076.9 2
  256.0594 2385160.9 183
//