ACCESSION: MSBNK-Antwerp_Univ-METOX_P105206_EF88
RECORD_TITLE: XANTHINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1052

CH$NAME: XANTHINE
CH$NAME: 3,7-dihydropurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.03343
CH$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$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.532 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0407
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9542
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-000i-0900000000-73e0c56a38d16f05383d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.03 C5H3N4O+ 1 135.0301 -0.85
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
135.03 11.2 999
//