MassBank Record: RP016303



 7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016303
RECORD_TITLE: 7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-007k-9000000000-b0fa1ce6138138a94167 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 56.0113 98 385 68.0112 94 369 70.0283 182 715 79.0288 162 637 80.0135 50 196 80.034 58 228 81.0449 180 707 95.0237 138 542 96.0547 254 999 97.0403 70 275 124.0488 98 385 //