MassBank Record: AU117010

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Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117010
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1170

CH$NAME: Imidocarb CH$NAME: 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H20N6O CH$EXACT_MASS: 348.1698593 CH$SMILES: c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4 CH$IUPAC: InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26) CH$LINK: CAS 27885-92-3 CH$LINK: CHEBI 51804 CH$LINK: PUBCHEM CID:21389 CH$LINK: INCHIKEY SCEVFJUWLLRELN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20102 CH$LINK: COMPTOX DTXSID0048345
AC$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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.631 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 175.0922 MS$FOCUSED_ION: PRECURSOR_M/Z 349.1771 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-000i-0900000000-d6d801eb0f26f7a6a1c1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0391 C8H5N2O+ 2 145.0396 -3.94 159.0583 C9H7N2O+ 1 159.0553 18.7 162.1028 C9H12N3+ 2 162.1026 1.22 163.1054 C8[13]CH12N3+ 1 163.1065 -6.33 188.0822 C10H10N3O+ 2 188.0818 2.05 189.0851 C9[13]CH10N3O+ 1 189.0857 -3.56 217.0019 C18H+ 1 217.0073 -24.98 232.0257 C12H2N5O+ 2 232.0254 1.16 248.0198 C17H2N3+ 2 248.0243 -18.16 260.0206 C18H2N3+ 1 260.0243 -14.2 276.0147 C16N6+ 2 276.0179 -11.61 277.0211 C16HN6+ 3 277.0257 -16.82 304.011 C17N6O+ 1 304.0128 -6.11 306.1357 C17H16N5O+ 1 306.1349 2.47 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 145.0391 1188 30 159.0583 376 9 162.1028 11852 302 163.1054 1512 38 188.0822 39108 999 189.0851 5608 143 217.0019 340 8 232.0257 1180 30 248.0198 364 9 260.0206 1716 43 276.0147 1048 26 277.0211 596 15 304.011 1388 35 306.1357 612 15 //