MassBank Record: AU204902

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Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204902
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2049

CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H10ClN3O CH$EXACT_MASS: 211.0512396 CH$SMILES: c1cc(ncc1CN2CCN=C2O)Cl CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) CH$LINK: CAS 120868-66-8 CH$LINK: CHEBI 83544 CH$LINK: PUBCHEM CID:15390532 CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10248201 CH$LINK: CHEMBL CHEMBL71188 CH$LINK: COMPTOX DTXSID1037563
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 212.0579 MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03fr-0970000000-030b2ea8aab3a0acd700 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0096 C6H5ClN+ 3 126.0105 -7.2 127.0142 C5[13]CH6ClN+ 1 127.0135 5.51 128.0064 C6H5[37]ClN+ 1 128.0076 6.25 128.0253 C6H7ClN+ 1 128.0262 -7.03 129.0284 C5[13]CH7ClN+ 1 129.0292 -6.2 130.0222 C6H7[37]ClN+ 1 130.0232 -7.69 131.0254 C5[13]CH7[37]ClN+ 1 131.0263 -6.87 133.0747 C8H9N2+ 1 133.076 -9.99 169.0154 C7H6ClN2O+ 1 169.0163 -5.43 169.0517 C8H10ClN2+ 1 169.0527 -6.06 176.0807 C9H10N3O+ 1 176.0818 -6.28 194.0467 C9H9ClN3+ 1 194.048 -6.45 195.031 C9H8ClN2O+ 1 195.032 -4.78 196.0359 C8[13]CH8ClN2O+ 1 196.0349 5.1 197.0285 C9H8[37]ClN2O+ 1 197.0292 -3.55 212.0578 C9H11ClN3O+ 1 212.0585 -3.51 213.0604 C8[13]CH11ClN3O+ 1 213.0613 -4.22 214.0548 C9H11[37]ClN3O+ 1 214.0558 -4.67 215.0574 C8[13]CH11[37]ClN3O+ 1 215.0584 -4.65 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 126.0096 71624 174 127.0142 8612 20 128.0064 18824 46 128.0253 362696 883 129.0284 17900 43 130.022 91856 224 131.0254 3144 7 133.0747 4048 9 169.0154 2568 6 169.0517 6656 16 176.0807 21092 51 194.0467 5256 12 195.031 15180 36 196.0359 1820 4 197.0285 4644 6 212.0578 409880 999 213.0604 29960 73 214.0548 101792 248 215.0574 4280 10 //