ACCESSION: EA270911
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  56.0494 1 C3H6N+ 56.0495 -1.88
  71.0602 1 C3H7N2+ 71.0604 -2.18
  84.0555 1 C3H6N3+ 84.0556 -0.88
  98.071 1 C4H8N3+ 98.0713 -3.1
  99.0551 1 C4H7N2O+ 99.0553 -2.01
  113.003 1 C5H4ClN+ 113.0027 3.02
  114.0102 1 C8H2O+ 114.01 1.26
  126.0104 1 C6H5ClN+ 126.0105 -0.66
  127.0183 1 C9H3O+ 127.0178 3.61
  128.026 1 C6H7ClN+ 128.0262 -0.96
  132.068 1 C8H8N2+ 132.0682 -1.74
  133.0758 1 C8H9N2+ 133.076 -1.54
  141.0213 1 C6H6ClN2+ 141.0214 -0.87
  146.0584 1 C7H6N4+ 146.0587 -2.04
  146.0712 1 C8H8N3+ 146.0713 -0.78
  147.0664 1 C7H7N4+ 147.0665 -0.77
  148.0869 1 C8H10N3+ 148.0869 -0.3
  151.0181 1 C8H6ClN+ 151.0183 -1.45
  158.0709 1 C9H8N3+ 158.0713 -2.36
  159.0664 1 C8H7N4+ 159.0665 -1.02
  159.0789 1 C9H9N3+ 159.0791 -1
  167.0244 1 C7H6ClN3+ 167.0245 -0.52
  167.0369 1 C8H8ClN2+ 167.0371 -0.73
  173.0819 1 C9H9N4+ 173.0822 -1.4
  174.0899 1 C9H10N4+ 174.09 -0.62
  175.0978 1 C9H11N4+ 175.0978 -0.3
  181.0275 1 C7H6ClN4+ 181.0276 -0.39
  193.0397 1 C9H8ClN3+ 193.0401 -2.05
  194.0476 1 C9H9ClN3+ 194.048 -2.07
  195.0428 1 C8H8ClN4+ 195.0432 -2
  209.0587 1 C9H10ClN4+ 209.0589 -0.82
  210.0664 1 C9H11ClN4+ 210.0667 -1.17
  212.0582 1 C9H11ClN3O+ 212.0585 -1.4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0494 6939.3 14
  71.0602 2393.7 4
  84.0555 59879.8 124
  98.071 5326.9 11
  99.0551 7625.3 15
  113.003 2048.6 4
  114.0102 2335.9 4
  126.0104 34845.9 72
  127.0183 2821.1 5
  128.026 45533.8 95
  132.068 2439.6 5
  133.0758 8892.8 18
  141.0213 7058.1 14
  146.0584 5713 11
  146.0712 20762.4 43
  147.0664 15892.3 33
  148.0869 9130.9 19
  151.0181 4334.2 9
  158.0709 8329.5 17
  159.0664 3046.8 6
  159.0789 6348.6 13
  167.0244 3041.9 6
  167.0369 8664.9 18
  173.0819 28433.6 59
  174.0899 47580.7 99
  175.0978 478797.9 999
  181.0275 10850.9 22
  193.0397 3577.9 7
  194.0476 7329.4 15
  195.0428 1858.5 3
  209.0587 362856.7 757
  210.0664 7017.4 14
  212.0582 5649.8 11
