ACCESSION: MSBNK-Eawag-EA270903
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 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 4.8 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$SPLASH: splash10-0a6r-1690000000-bdb0da3c5b4d2789acb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  71.0603 C3H7N2+ 1 71.0604 -0.77
  72.0682 C3H8N2+ 1 72.0682 0.28
  84.0556 C3H6N3+ 1 84.0556 -0.16
  97.0634 C4H7N3+ 1 97.0634 -0.4
  98.0713 C4H8N3+ 1 98.0713 0.57
  99.0553 C4H7N2O+ 2 99.0553 0.41
  126.0104 C6H5ClN+ 2 126.0105 -0.74
  127.0182 C6H6ClN+ 2 127.0183 -0.85
  128.0261 C6H7ClN+ 2 128.0262 -0.1
  151.0182 C8H6ClN+ 1 151.0183 -0.52
  159.0788 C9H9N3+ 1 159.0791 -1.94
  167.0246 C7H6ClN3+ 1 167.0245 0.86
  168.0331 C7H7ClN3+ 2 168.0323 4.57
  173.0823 C9H9N4+ 1 173.0822 0.85
  174.09 C9H10N4+ 1 174.09 -0.04
  175.0977 C9H11N4+ 1 175.0978 -0.47
  181.041 C8H8ClN3+ 1 181.0401 4.99
  193.0402 C9H8ClN3+ 1 193.0401 0.23
  194.0482 C9H9ClN3+ 1 194.048 1.13
  196.0644 C9H11ClN3+ 1 196.0636 4.23
  209.0588 C9H10ClN4+ 1 209.0589 -0.1
  210.0666 C9H11ClN4+ 1 210.0667 -0.5
  212.0583 C9H11ClN3O+ 1 212.0585 -1.11
  226.0622 C9H11ClN4O+ 1 226.0616 2.74
  238.0494 C9H9ClN5O+ 1 238.049 1.79
  256.0589 C9H11ClN5O2+ 1 256.0596 -2.81
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0494 114220.1 8
  71.0603 19176.5 1
  72.0682 35849.6 2
  84.0556 2112706.2 151
  97.0634 79677.8 5
  98.0713 88821.7 6
  99.0553 248243.6 17
  126.0104 209071.8 15
  127.0182 20524 1
  128.0261 1171093.5 84
  151.0182 207485.4 14
  159.0788 17835.7 1
  167.0246 79875.5 5
  168.0331 34616.1 2
  173.0823 169446.9 12
  174.09 1817290.1 130
  175.0977 13540005.8 973
  181.041 22108.7 1
  193.0402 80376.3 5
  194.0482 77556.8 5
  196.0644 21590.7 1
  209.0588 13896709.3 999
  210.0666 2998719.5 215
  212.0583 4265540.1 306
  226.0622 25522.9 1
  238.0494 26776.9 1
  256.0589 2377341.3 170
//