ACCESSION: EA270912
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$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)}
  56.0493 1 C3H6N+ 56.0495 -2.42
  71.0604 1 C3H7N2+ 71.0604 -0.21
  84.0556 1 C3H6N3+ 84.0556 -0.16
  90.0337 1 C6H4N+ 90.0338 -1.17
  92.0495 1 C6H6N+ 92.0495 0.05
  98.0711 1 C4H8N3+ 98.0713 -1.67
  99.0552 1 C4H7N2O+ 99.0553 -0.9
  105.0444 1 C6H5N2+ 105.0447 -2.71
  106.0651 1 C7H8N+ 106.0651 -0.34
  107.0605 1 C6H7N2+ 107.0604 1.36
  113.003 1 C5H4ClN+ 113.0027 2.67
  114.0105 1 C8H2O+ 114.01 4.42
  119.0478 1 C6H5N3+ 119.0478 0.18
  119.0603 1 C7H7N2+ 119.0604 -0.37
  126.0105 1 C6H5ClN+ 126.0105 -0.03
  127.0182 1 C9H3O+ 127.0178 2.59
  128.0261 1 C6H7ClN+ 128.0262 -0.1
  131.0605 1 C8H7N2+ 131.0604 1.03
  132.0556 1 C7H6N3+ 132.0556 0.12
  133.0635 1 C7H7N3+ 133.0634 0.24
  133.076 1 C8H9N2+ 133.076 -0.19
  134.0713 1 C7H8N3+ 134.0713 0.49
  135.0793 1 C7H9N3+ 135.0791 1.64
  139.0055 1 C6H4ClN2+ 139.0058 -1.67
  140.0262 1 C7H7ClN+ 140.0262 0.62
  141.0213 1 C6H6ClN2+ 141.0214 -0.73
  144.9925 1 C5H4ClNO2+ 144.9925 -0.12
  146.0589 1 C7H6N4+ 146.0587 1.18
  146.0713 1 C8H8N3+ 146.0713 -0.03
  147.0665 1 C7H7N4+ 147.0665 -0.22
  148.0868 1 C8H10N3+ 148.0869 -0.63
  153.0213 1 C7H6ClN2+ 153.0214 -0.93
  157.0634 1 C9H7N3+ 157.0634 -0.18
  158.0712 1 C9H8N3+ 158.0713 -0.21
  159.0665 1 C8H7N4+ 159.0665 0.05
  159.079 1 C9H9N3+ 159.0791 -0.31
  166.0164 1 C7H5ClN3+ 166.0167 -1.51
  167.0371 1 C8H8ClN2+ 167.0371 0.46
  173.0822 1 C9H9N4+ 173.0822 0.22
  174.0899 1 C9H10N4+ 174.09 -0.27
  175.0978 1 C9H11N4+ 175.0978 0.16
  180.0319 1 C8H7ClN3+ 180.0323 -2.12
  181.0275 1 C7H6ClN4+ 181.0276 0
  191.0928 1 C9H11N4O+ 191.0927 0.38
  194.0479 1 C9H9ClN3+ 194.048 -0.06
  208.0513 1 C9H9ClN4+ 208.051 1.18
  209.0588 1 C9H10ClN4+ 209.0589 -0.24
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.0493 5382.3 20
  71.0604 3200.6 12
  84.0556 35069.2 131
  90.0337 4078.7 15
  92.0495 4311.8 16
  98.0711 3294.7 12
  99.0552 5068.8 19
  105.0444 5033.6 18
  106.0651 6501.7 24
  107.0605 6685 25
  113.003 2710.2 10
  114.0105 2562.9 9
  119.0478 2181.9 8
  119.0603 8238.8 30
  126.0105 24052 90
  127.0182 6690.6 25
  128.0261 23647.3 88
  131.0605 5249.3 19
  132.0556 1838 6
  133.0635 11087.3 41
  133.076 13524.4 50
  134.0713 6219.7 23
  135.0793 1874.1 7
  139.0055 2770.8 10
  140.0262 2089.9 7
  141.0213 9284.9 34
  144.9925 1889.6 7
  146.0589 5375.4 20
  146.0713 30507.4 114
  147.0665 35410.6 133
  148.0868 14280.5 53
  153.0213 2694.3 10
  157.0634 2503.2 9
  158.0712 17297.8 65
  159.0665 3996.8 15
  159.079 21947.5 82
  166.0164 4906.5 18
  167.0371 10609.6 39
  173.0822 52449 197
  174.0899 42610.7 160
  175.0978 261789.1 984
  180.0319 2125.9 7
  181.0275 13365 50
  191.0928 4900.2 18
  194.0479 6847.6 25
  208.0513 3161.9 11
  209.0588 265569.8 999
