MassBank Record: AU108205

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Arprinocid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU108205
RECORD_TITLE: Arprinocid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1082

CH$NAME: Arprinocid CH$NAME: 9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H9ClFN5 CH$EXACT_MASS: 277.0530512 CH$SMILES: c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F CH$IUPAC: InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17) CH$LINK: CAS 55779-18-5 CH$LINK: KEGG D02987 CH$LINK: PUBCHEM CID:41574 CH$LINK: INCHIKEY NAPNOSFRRMHNBJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 37936 CH$LINK: COMPTOX DTXSID3057773
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$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 278.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 278.0603 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0006-0900000000-e5ef0f7ca73ed6cabfb2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.9903 C5H3ClF+ 1 116.9902 0.93 118.9868 ClN6+ 2 118.9867 0.55 122.999 C2H3ClFN3+ 2 122.9994 -3.42 143.0049 C7H5ClF+ 3 143.0058 -6.32 144.0088 C3H3ClN5+ 3 144.0071 11.43 146.0054 C3H3[37]ClN5+ 1 146.0047 4.66 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 116.9903 2108 23 118.9868 608 6 122.999 644 7 143.0049 87848 999 144.0088 3804 43 146.0054 516 5 //