MassBank Record: AU207101

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Pyrimidinol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU207101
RECORD_TITLE: Pyrimidinol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 2071

CH$NAME: Pyrimidinol CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12N2O CH$EXACT_MASS: 152.0949630 CH$SMILES: CC(C)C1=NC(=O)C=C(C)N1 CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) CH$LINK: CAS 2814-20-2 CH$LINK: CHEBI 38629 CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 16799 CH$LINK: COMPTOX DTXSID1027502 CH$LINK: PUBCHEM CID:135444498
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 4.3 min AC$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 153.1017 MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 MS$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: splash10-0udi-0900000000-9c3a4370481941e66da1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 135.0908 C8H11N2+ 1 135.0917 -6.6 153.1019 C8H13N2O+ 1 153.1022 -2.35 154.1044 C7[13]CH13N2O+ 1 154.1052 -5.19 155.1068 C6[13]C2H13N2O+ 1 155.1075 -4.51 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 135.0908 4764 2 153.1019 2504664 999 154.1044 353128 141 155.1068 16872 7 //