MassBank Record: AU108501

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Diaveridine; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU108501
RECORD_TITLE: Diaveridine; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1085

CH$NAME: Diaveridine CH$NAME: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16N4O2 CH$EXACT_MASS: 260.1273 CH$SMILES: COc1ccc(cc1OC)Cc2cnc(nc2N)N CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: PUBCHEM CID:21453 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20162 CH$LINK: COMPTOX DTXSID2046200
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.3 eV AC$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 4.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 261.1359 MS$FOCUSED_ION: PRECURSOR_M/Z 261.1346 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 1.8.1
PK$SPLASH: splash10-01ot-0190000000-32fe7dbe6e17ae470ff7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0443 C4H5N2+ 1 81.0447 -5.49 123.0672 C5H7N4+ 2 123.0665 5.26 124.07 C5H8N4+ 1 124.0743 -34.88 151.0753 C9H11O2+ 2 151.0754 -0.44 187.0983 C10H11N4+ 2 187.0978 2.44 200.1055 C11H12N4+ 2 200.1056 -0.54 202.0862 C12H12NO2+ 2 202.0863 -0.42 203.0921 C10H11N4O+ 2 203.0927 -3.14 215.0928 C11H11N4O+ 2 215.0927 0.34 216.1009 C11H12N4O+ 2 216.1006 1.7 217.109 C11H13N4O+ 2 217.1084 2.64 218.1119 C11H14N4O+ 3 218.1162 -19.95 229.1092 C12H13N4O+ 1 229.1084 3.68 231.0881 C11H11N4O2+ 1 231.0877 1.81 232.0938 C11H12N4O2+ 1 232.0955 -7.14 245.1044 C12H13N4O2+ 1 245.1033 4.28 246.1099 C12H14N4O2+ 1 246.1111 -4.78 247.1129 C12H15N4O2+ 1 247.119 -24.37 261.1359 C13H17N4O2+ 1 261.1346 5.05 262.139 C12H16N5O2+ 1 262.1299 34.98 263.1405 C12H17N5O2+ 1 263.1377 10.88 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 81.0443 50028 78 123.0672 343960 539 124.07 13616 21 151.0753 5724 8 187.0983 3488 5 200.1055 3916 6 202.0862 4536 7 203.0921 6380 10 215.0928 3608 5 216.1009 28924 45 217.109 98776 154 218.1119 10296 16 229.1092 4300 6 231.0881 15948 25 232.0938 3608 5 245.1044 600740 941 246.1099 159152 249 247.1129 13656 21 261.1359 637160 999 262.139 117472 184 263.1405 10072 15 //