ACCESSION: EA270913
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  56.0494 1 C3H6N+ 56.0495 -1.35
  65.0386 1 C5H5+ 65.0386 -0.25
  69.0447 1 C3H5N2+ 69.0447 -0.21
  80.0494 1 C5H6N+ 80.0495 -1.07
  84.0556 1 C3H6N3+ 84.0556 -0.4
  90.0338 1 C6H4N+ 90.0338 -0.28
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0573 1 C6H7N+ 93.0573 -0.11
  98.0712 1 C4H8N3+ 98.0713 -0.34
  98.9997 1 C5H4Cl+ 98.9996 0.46
  104.0493 1 C7H6N+ 104.0495 -1.69
  105.0447 1 C6H5N2+ 105.0447 -0.52
  106.0651 1 C7H8N+ 106.0651 -0.34
  107.0603 1 C6H7N2+ 107.0604 -0.6
  108.0682 1 C6H8N2+ 108.0682 -0.18
  113.0027 1 C5H4ClN+ 113.0027 0.19
  114.0105 1 C8H2O+ 114.01 4.33
  118.0525 1 C7H6N2+ 118.0525 -0.34
  119.0477 1 C6H5N3+ 119.0478 -0.66
  119.0603 1 C7H7N2+ 119.0604 -0.54
  120.0556 1 C6H6N3+ 120.0556 0.14
  126.0105 1 C6H5ClN+ 126.0105 -0.26
  127.0183 1 C9H3O+ 127.0178 3.3
  128.0261 1 C6H7ClN+ 128.0262 -0.65
  131.0603 1 C8H7N2+ 131.0604 -0.49
  132.0555 1 C7H6N3+ 132.0556 -0.78
  132.068 1 C8H8N2+ 132.0682 -1.13
  133.0634 1 C7H7N3+ 133.0634 -0.52
  133.076 1 C8H9N2+ 133.076 -0.34
  134.0713 1 C7H8N3+ 134.0713 -0.1
  135.0789 1 C7H9N3+ 135.0791 -1.25
  139.0059 1 C6H4ClN2+ 139.0058 1.06
  141.0213 1 C6H6ClN2+ 141.0214 -0.44
  144.9927 1 C5H4ClNO2+ 144.9925 1.26
  145.0508 1 C7H5N4+ 145.0509 -0.64
  146.0588 1 C7H6N4+ 146.0587 0.43
  146.0712 1 C8H8N3+ 146.0713 -0.78
  147.0665 1 C7H7N4+ 147.0665 -0.29
  147.0791 1 C8H9N3+ 147.0791 -0.13
  148.0741 1 C7H8N4+ 148.0743 -1.47
  148.0868 1 C8H10N3+ 148.0869 -0.5
  157.0634 1 C9H7N3+ 157.0634 -0.56
  158.0713 1 C9H8N3+ 158.0713 0.04
  159.0668 1 C8H7N4+ 159.0665 1.81
  159.0791 1 C9H9N3+ 159.0791 -0.12
  166.0166 1 C7H5ClN3+ 166.0167 -0.13
  167.037 1 C8H8ClN2+ 167.0371 -0.01
  173.0821 1 C9H9N4+ 173.0822 -0.42
  174.0899 1 C9H10N4+ 174.09 -0.45
  175.0977 1 C9H11N4+ 175.0978 -0.53
  180.0196 1 C7H5ClN4+ 180.0197 -0.58
  180.0324 1 C8H7ClN3+ 180.0323 0.44
  181.0275 1 C7H6ClN4+ 181.0276 -0.44
  191.0926 1 C9H11N4O+ 191.0927 -0.67
  194.0479 1 C9H9ClN3+ 194.048 -0.52
  207.0428 1 C9H8ClN4+ 207.0432 -1.69
  208.051 1 C9H9ClN4+ 208.051 -0.31
  209.0588 1 C9H10ClN4+ 209.0589 -0.48
  210.0673 1 C9H11ClN4+ 210.0667 3.07
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  56.0494 4130.1 34
  65.0386 1456.7 12
  69.0447 2612 21
  80.0494 3065.5 25
  84.0556 29589.2 247
  90.0338 3755.6 31
  92.0495 3808.6 31
  93.0573 2427.3 20
  98.0712 2157.1 18
  98.9997 3959.3 33
  104.0493 1728.7 14
  105.0447 12338.1 103
  106.0651 10879.9 91
  107.0603 10744.3 89
  108.0682 2258 18
  113.0027 2614.4 21
  114.0105 3005.1 25
  118.0525 2690.8 22
  119.0477 2983.4 24
  119.0603 9549.5 79
  120.0556 11802.5 98
  126.0105 15969.8 133
  127.0183 5339 44
  128.0261 8071.4 67
  131.0603 9032.7 75
  132.0555 4499.7 37
  132.068 3820 31
  133.0634 16482 137
  133.076 10219.8 85
  134.0713 8451.7 70
  135.0789 5923.4 49
  139.0059 2520.8 21
  141.0213 11943.8 99
  144.9927 1714.6 14
  145.0508 2167.5 18
  146.0588 3011.6 25
  146.0712 23736.9 198
  147.0665 40457.9 338
  147.0791 2955.2 24
  148.0741 1749.7 14
  148.0868 16076.1 134
  157.0634 3839.5 32
  158.0713 15486.7 129
  159.0668 3122.4 26
  159.0791 34088.3 285
  166.0166 8806.6 73
  167.037 6209.9 51
  173.0821 61569.2 515
  174.0899 29855.2 249
  175.0977 82113.7 686
  180.0196 6227.7 52
  180.0324 1775.8 14
  181.0275 14011.8 117
  191.0926 5266.4 44
  194.0479 3856.5 32
  207.0428 3285.9 27
  208.051 11807 98
  209.0588 119423 999
  210.0673 1388.6 11
