MassBank Record: RP016301



 7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016301
RECORD_TITLE: 7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 163

CH$NAME: 7-Methylxanthine CH$NAME: 7-methyl-3H-purine-2,6-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C6H6N4O2 CH$EXACT_MASS: 166.0491 CH$SMILES: Cn1cnc2[nH]c(=O)[nH]c(=O)c12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: CHEBI 48991 CH$LINK: KEGG C16353 CH$LINK: PUBCHEM CID:68374 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 61660
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.819 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 167.0558 MS$FOCUSED_ION: PRECURSOR_M/Z 167.0564 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-014i-0900000000-ecf0667f24925d231f70 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 51.0225 76 2 89.0587 78 2 92.0362 52 1 124.0512 210 6 129.0276 90 2 142.06 172 5 149.0457 40 1 150.0299 274 8 150.05 80 2 165.066 58 1 166.0491 56 1 167.0556 31584 999 169.0589 230 7 //