ACCESSION: MSBNK-Eawag-EA270910
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-056r-1950000000-7476fa021f343b34c411
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  71.0603 C3H7N2+ 1 71.0604 -0.35
  72.0681 C3H8N2+ 1 72.0682 -1.11
  84.0556 C3H6N3+ 1 84.0556 -0.28
  97.0635 C4H7N3+ 1 97.0634 0.12
  98.0712 C4H8N3+ 1 98.0713 -0.45
  99.0553 C4H7N2O+ 1 99.0553 -0.3
  114.0104 C5H5ClN+ 2 114.0105 -1.34
  126.0105 C6H5ClN+ 2 126.0105 -0.03
  127.0184 C6H6ClN+ 2 127.0183 0.64
  128.0261 C6H7ClN+ 2 128.0262 -0.42
  133.076 C8H9N2+ 1 133.076 -0.41
  139.006 C6H4ClN2+ 1 139.0058 1.57
  141.0214 C6H6ClN2+ 2 141.0214 -0.3
  146.0587 C7H6N4+ 1 146.0587 0.29
  146.0712 C8H8N3+ 1 146.0713 -0.5
  147.0664 C7H7N4+ 1 147.0665 -0.97
  148.0869 C8H10N3+ 1 148.0869 -0.03
  151.0183 C8H6ClN+ 1 151.0183 0.01
  152.0134 C7H5ClN2+ 1 152.0136 -1.23
  153.0212 C7H6ClN2+ 1 153.0214 -1.13
  158.0713 C9H8N3+ 1 158.0713 0.48
  159.0664 C8H7N4+ 1 159.0665 -0.83
  166.0298 C8H7ClN2+ 1 166.0292 3.21
  167.0245 C7H6ClN3+ 1 167.0245 0.02
  167.0371 C8H8ClN2+ 1 167.0371 0.17
  168.0321 C7H7ClN3+ 1 168.0323 -1.02
  168.0447 C8H9ClN2+ 1 168.0449 -0.82
  169.0527 C8H10ClN2+ 1 169.0527 -0.19
  173.0821 C9H9N4+ 1 173.0822 -0.36
  174.0899 C9H10N4+ 1 174.09 -0.27
  175.0978 C9H11N4+ 1 175.0978 -0.3
  176.0823 C9H10N3O+ 1 176.0818 2.56
  180.0321 C8H7ClN3+ 1 180.0323 -0.9
  181.0275 C7H6ClN4+ 1 181.0276 -0.44
  181.04 C8H8ClN3+ 1 181.0401 -0.59
  193.04 C9H8ClN3+ 1 193.0401 -0.55
  194.0479 C9H9ClN3+ 1 194.048 -0.42
  195.0319 C9H8ClN2O+ 1 195.032 -0.34
  195.0432 C8H8ClN4+ 1 195.0432 0.05
  209.0588 C9H10ClN4+ 1 209.0589 -0.29
  210.0665 C9H11ClN4+ 1 210.0667 -0.84
  212.0583 C9H11ClN3O+ 1 212.0585 -0.78
  256.0589 C9H11ClN5O2+ 1 256.0596 -2.81
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.0494 108253.7 6
  71.0603 54310.1 3
  72.0681 38716.4 2
  84.0556 1942625.3 124
  97.0635 176604.5 11
  98.0712 149942.9 9
  99.0553 350007.9 22
  114.0104 32112 2
  126.0105 612081.2 39
  127.0184 42981.3 2
  128.0261 1827083 117
  133.076 47419.5 3
  139.006 15638.9 1
  141.0214 82661.2 5
  146.0587 85365.3 5
  146.0712 152520.7 9
  147.0664 104211.1 6
  148.0869 31577.3 2
  151.0183 216794.1 13
  152.0134 17831.8 1
  153.0212 27612.9 1
  158.0713 41065.5 2
  159.0664 26980.9 1
  166.0298 22932.6 1
  167.0245 105437 6
  167.0371 125300.9 8
  168.0321 41105 2
  168.0447 41755.1 2
  169.0527 23899 1
  173.0821 316215.2 20
  174.0899 1910860.4 122
  175.0978 15536532.9 999
  176.0823 62891.7 4
  180.0321 68148.8 4
  181.0275 114604.7 7
  181.04 78314.8 5
  193.04 164532.3 10
  194.0479 128151.2 8
  195.0319 62724.8 4
  195.0432 67117.7 4
  209.0588 12471195.3 801
  210.0665 768529.2 49
  212.0583 934346.5 60
  256.0589 42314.1 2
//