MassBank Record: AU117004

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Imidocarb; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117004
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG D08069 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$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 6.308 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$FOCUSED_ION: BASE_PEAK 175.0939 MS$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-0900000000-25c5ffbd6bc1ea72ea04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0395 C8H5N2O+ 2 145.0396 -0.62 162.1037 C11H14O+ 2 162.1039 -1.55 163.1076 C10[13]CH14O+ 1 163.1078 -1.34 188.0836 C10H10N3O+ 2 188.0818 9.49 189.0865 C9[13]CH10N3O+ 1 189.0857 4.09 306.1324 C17H16N5O+ 1 306.1349 -8.16 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 145.0395 612 31 162.1037 6720 341 163.1076 732 37 188.0836 19648 999 189.0865 2520 128 306.1324 516 26 //