MassBank Record: AU117005

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Imidocarb; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117005
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 6.451 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$FOCUSED_ION: BASE_PEAK 175.0935 MS$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-0900000000-3402a2100d3066c1d051 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.062 C7H7N2+ 1 119.0604 13.36 145.0407 C8H5N2O+ 2 145.0396 7.46 159.0563 C9H7N2O+ 2 159.0553 6.42 162.1047 C11H14O+ 2 162.1039 4.62 163.1078 C9H13N3+ 2 163.1104 -15.78 188.0834 C10H10N3O+ 2 188.0818 8.22 189.0869 C9[13]CH10N3O+ 1 189.0857 5.91 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 119.062 416 24 145.0407 2144 126 159.0563 468 27 162.1047 3824 225 163.1078 580 34 188.0834 16952 999 189.0869 1808 106 //