MassBank Record: AU204905

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Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204905
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 4.6 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$FOCUSED_ION: BASE_PEAK 212.058 MS$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$SPLASH: splash10-004i-0900000000-decdfc45705ba83d193d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0104 C5H5ClN+ 3 114.0105 -1.28 118.0512 C7H6N2+ 1 118.0525 -11.27 119.0594 C7H7N2+ 1 119.0604 -8.51 120.0664 C7H8N2+ 1 120.0682 -14.79 123.9962 C6H3ClN+ 2 123.9949 11.22 126.0096 C6H5ClN+ 3 126.0105 -7.2 127.0142 C5[13]CH6ClN+ 1 127.0135 5.51 128.0253 C6H7ClN+ 1 128.0262 -7.03 129.0284 C5[13]CH7ClN+ 1 129.0292 -6.2 130.0222 C6H7[37]ClN+ 1 130.0232 -7.69 131.0596 C8H7N2+ 1 131.0604 -5.98 132.067 C8H8N2+ 1 132.0682 -8.78 133.074 C8H9N2+ 1 133.076 -14.99 137.0812 C8H11NO+ 1 137.0835 -17.03 140.0249 C8H2N3+ 2 140.0243 4.14 141.0208 C9H3NO+ 2 141.0209 -1.07 142.0048 C6H5ClNO+ 2 142.0054 -4.64 142.0255 CH7ClN4O2+ 2 142.0252 2.17 143.0184 ClH6N5O2+ 1 143.0205 -14.59 144.02 C7H2N3O+ 2 144.0192 5.64 151.005 C7H4ClN2+ 1 151.0058 -5.1 151.0512 C4H10ClN3O+ 1 151.0507 3.54 152.0124 C7H5ClN2+ 1 152.0136 -7.98 153.0198 C7H6ClN2+ 1 153.0214 -10.77 155.0174 CH6ClN5O2+ 1 155.0205 -19.38 165.0209 C8H6ClN2+ 1 165.0214 -3.3 166.0279 C8H7ClN2+ 1 166.0292 -7.94 169.0141 C7H6ClN2O+ 1 169.0163 -13.32 194.0478 C9H9ClN3+ 1 194.048 -1.01 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 114.0101 1628 123 118.0512 1072 81 119.0594 636 48 120.0664 428 32 123.9962 404 30 126.0096 13168 999 127.0142 12588 954 128.0253 9064 687 129.0284 584 44 130.0222 3960 300 131.0596 1824 138 132.067 968 73 133.074 1348 102 137.0812 392 29 140.0249 348 26 141.0208 3952 299 142.0048 528 40 142.0255 412 31 143.0184 1464 111 144.02 1284 97 151.005 672 50 151.0512 308 23 152.0124 496 37 153.0198 1652 125 155.0174 588 44 165.0209 308 23 166.0279 412 31 169.0141 608 46 194.0478 496 37 //