MassBank Record: AU117008

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Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117008
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, 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$CHROMATOGRAPHY: RETENTION_TIME 6.645 min AC$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 175.0925 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$SPLASH: splash10-0002-0209000000-c86bb8edba26dbc2e024 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 151.0966 C7H11N4+ 2 151.0978 -7.87 162.1029 C9H12N3+ 2 162.1026 2.24 163.1065 C8[13]CH12N3+ 1 163.1065 0.44 188.082 C10H10N3O+ 2 188.0818 0.66 189.0857 C9[13]CH10N3O+ 1 189.0857 -0.16 304.0097 C17N6O+ 1 304.0128 -10.29 305.0154 C16[13]CN6O+ 1 305.0167 -4.27 306.1325 C17H16N5O+ 1 306.1349 -7.88 348.1628 C19H20N6O+ 1 348.1693 -18.67 349.1788 C19H21N6O+ 1 349.1771 4.7 350.1815 C18[13]CH21N6O+ 1 350.181 1.33 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 151.0966 304 10 162.1029 6020 199 163.1065 628 20 188.082 7340 242 189.0857 976 32 304.0097 8640 285 305.0154 1616 53 306.1325 432 14 348.1628 320 10 349.1788 30204 999 350.1815 6184 204 //