ACCESSION: MSBNK-BGC_Munich-RP012502
RECORD_TITLE: Xanthine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 125

CH$NAME: Xanthine
CH$NAME: 3,7-dihydropurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.0334
CH$SMILES: O=C1NC2=C(NC=N2)C(=O)N1
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 69-89-6
CH$LINK: CHEBI 17712
CH$LINK: KEGG C00385
CH$LINK: PUBCHEM CID:1188
CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1151
CH$LINK: COMPTOX DTXSID4035120

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$CHROMATOGRAPHY: RETENTION_TIME 0.698 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.0403
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0407
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$SPLASH: splash10-0ik9-1900000000-7baf1e1687e82d4b1995
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  46.0288 44 2
  56.9971 44 2
  68.0124 106 6
  69.0088 74 4
  81.0081 484 28
  82.0394 2574 149
  83.0234 286 16
  84.0212 44 2
  87.0436 52 3
  93.009 94 5
  94.0406 82 4
  108.0182 198 11
  110.0349 17174 999
  136.0138 1486 86
  136.0331 76 4
  153.04 11152 648
  156.0278 120 6
//