ACCESSION: EA270906
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  56.0493 1 C3H6N+ 56.0495 -2.42
  71.0602 1 C3H7N2+ 71.0604 -2.32
  78.034 1 C5H4N+ 78.0338 2.36
  84.0555 1 C3H6N3+ 84.0556 -0.88
  90.0335 1 C6H4N+ 90.0338 -3.73
  92.0493 1 C6H6N+ 92.0495 -1.91
  93.0575 1 C6H7N+ 93.0573 2.46
  97.063 1 C4H7N3+ 97.0634 -4.21
  98.9994 1 C5H4Cl+ 98.9996 -2.37
  99.0553 1 C4H7N2O+ 99.0553 -0.3
  105.045 1 C6H5N2+ 105.0447 2.53
  106.0649 1 C7H8N+ 106.0651 -1.66
  107.0603 1 C6H7N2+ 107.0604 -0.42
  108.0677 1 C6H8N2+ 108.0682 -4.81
  113.0029 1 C5H4ClN+ 113.0027 1.79
  119.0602 1 C7H7N2+ 119.0604 -1.21
  120.0551 1 C6H6N3+ 120.0556 -4.03
  126.0105 1 C6H5ClN+ 126.0105 -0.26
  127.0177 1 C9H3O+ 127.0178 -1.19
  128.026 1 C6H7ClN+ 128.0262 -0.96
  131.0479 1 C7H5N3+ 131.0478 1.08
  131.0599 1 C8H7N2+ 131.0604 -4
  132.0552 1 C7H6N3+ 132.0556 -2.9
  132.0685 1 C8H8N2+ 132.0682 2.35
  133.0634 1 C7H7N3+ 133.0634 -0.74
  133.0758 1 C8H9N2+ 133.076 -1.76
  134.0711 1 C7H8N3+ 134.0713 -1.52
  139.0059 1 C6H4ClN2+ 139.0058 1.14
  141.0214 1 C6H6ClN2+ 141.0214 -0.37
  146.0588 1 C7H6N4+ 146.0587 0.43
  146.0712 1 C8H8N3+ 146.0713 -0.3
  147.0664 1 C7H7N4+ 147.0665 -1.04
  147.0793 1 C8H9N3+ 147.0791 1.37
  148.0868 1 C8H10N3+ 148.0869 -0.84
  151.0182 1 C8H6ClN+ 151.0183 -0.65
  158.0712 1 C9H8N3+ 158.0713 -0.66
  159.066 1 C8H7N4+ 159.0665 -3.47
  159.079 1 C9H9N3+ 159.0791 -0.31
  166.0167 1 C7H5ClN3+ 166.0167 0.53
  167.0369 1 C8H8ClN2+ 167.0371 -0.73
  173.082 1 C9H9N4+ 173.0822 -0.94
  174.0898 1 C9H10N4+ 174.09 -0.96
  175.0977 1 C9H11N4+ 175.0978 -0.7
  180.0322 1 C8H7ClN3+ 180.0323 -0.56
  181.0271 1 C7H6ClN4+ 181.0276 -2.38
  191.093 1 C9H11N4O+ 191.0927 1.58
  194.0483 1 C9H9ClN3+ 194.048 1.8
  208.0505 1 C9H9ClN4+ 208.051 -2.43
  209.0587 1 C9H10ClN4+ 209.0589 -0.58
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  56.0493 9027.5 17
  71.0602 3189.8 6
  78.034 2768.6 5
  84.0555 88876.7 175
  90.0335 4248.1 8
  92.0493 6131.5 12
  93.0575 4602.4 9
  97.063 3472.5 6
  98.9994 3208.2 6
  99.0553 9575.9 18
  105.045 8838.5 17
  106.0649 15545.9 30
  107.0603 12225.8 24
  108.0677 2915.4 5
  113.0029 5562 10
  119.0602 9943.8 19
  120.0551 6308.7 12
  126.0105 58999 116
  127.0177 9676.4 19
  128.026 41582.9 82
  131.0479 2788 5
  131.0599 8870.8 17
  132.0552 8889.7 17
  132.0685 3366 6
  133.0634 25409.7 50
  133.0758 25219.6 49
  134.0711 20032.7 39
  139.0059 4141.4 8
  141.0214 27125.8 53
  146.0588 10888.1 21
  146.0712 63929.9 126
  147.0664 78496.4 154
  147.0793 6520.3 12
  148.0868 31221 61
  151.0182 5016.7 9
  158.0712 33986.7 67
  159.066 6524.8 12
  159.079 47448.6 93
  166.0167 6089.7 12
  167.0369 21681.3 42
  173.082 100078.5 197
  174.0898 78124.2 154
  175.0977 497623.6 981
  180.0322 4984.9 9
  181.0271 28804.2 56
  191.093 7017.3 13
  194.0483 15781 31
  208.0505 7692.3 15
  209.0587 506353.1 999
