ACCESSION: MSBNK-BGC_Munich-RP016302
RECORD_TITLE: 7-Methylxanthine; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-014i-0900000000-25c59d166dc6d32dea72
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.044 418 58
  79.0267 62 8
  81.044 44 6
  96.0553 284 39
  97.0374 44 6
  124.0498 1738 243
  125.0563 100 14
  126.0048 48 6
  142.0603 876 122
  148.0147 104 14
  149.0456 136 19
  150.0291 1052 147
  154.0347 74 10
  165.9989 96 13
  167.0558 7130 999
  169.0363 40 5
//