ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 61660
CH$LINK: COMPTOX DTXSID60203696

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
//