ACCESSION: EA270910
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; 45%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$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 -2.06
  71.0604 1 C3H7N2+ 71.0604 0.92
  84.0556 1 C3H6N3+ 84.0556 -0.76
  97.0633 1 C4H7N3+ 97.0634 -1.02
  98.0712 1 C4H8N3+ 98.0713 -0.96
  99.0552 1 C4H7N2O+ 99.0553 -1.1
  126.0104 1 C6H5ClN+ 126.0105 -0.82
  128.0261 1 C6H7ClN+ 128.0262 -0.65
  141.0211 1 C9H3NO+ 141.0209 1.24
  146.0582 1 C7H6N4+ 146.0587 -3.13
  146.0711 1 C8H8N3+ 146.0713 -1.33
  147.0663 1 C7H7N4+ 147.0665 -1.24
  151.0182 1 C8H6ClN+ 151.0183 -0.85
  158.0713 1 C9H8N3+ 158.0713 0.04
  167.0243 1 C7H6ClN3+ 167.0245 -1.18
  167.0368 1 C8H8ClN2+ 167.0371 -1.39
  173.0822 1 C9H9N4+ 173.0822 -0.13
  174.0899 1 C9H10N4+ 174.09 -0.56
  175.0978 1 C9H11N4+ 175.0978 -0.36
  176.0818 1 C9H10N3O+ 176.0818 0.01
  181.0276 1 C7H6ClN4+ 181.0276 0.16
  193.0404 1 C9H8ClN3+ 193.0401 1.42
  194.0477 1 C9H9ClN3+ 194.048 -1.35
  195.0429 1 C8H8ClN4+ 195.0432 -1.28
  209.0587 1 C9H10ClN4+ 209.0589 -0.67
  210.0665 1 C9H11ClN4+ 210.0667 -1.03
  212.0582 1 C9H11ClN3O+ 212.0585 -1.44
  256.0605 1 C9H11ClN5O2+ 256.0596 3.68
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0494 8259.7 14
  71.0604 1768.9 3
  84.0556 73862.2 126
  97.0633 5434.9 9
  98.0712 6522.4 11
  99.0552 10989.4 18
  126.0104 27164.1 46
  128.0261 66705.4 114
  141.0211 2873.1 4
  146.0582 3741.4 6
  146.0711 5278 9
  147.0663 3371.9 5
  151.0182 9095.6 15
  158.0713 2067.4 3
  167.0243 3693.4 6
  167.0368 5501 9
  173.0822 11145.4 19
  174.0899 69329.9 118
  175.0978 584329 999
  176.0818 3125.5 5
  181.0276 4272 7
  193.0404 5647.3 9
  194.0477 3990.9 6
  195.0429 2386.9 4
  209.0587 485134.3 829
  210.0665 28100.3 48
  212.0582 37146.8 63
  256.0605 3691.2 6
