ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_F638
RECORD_TITLE: PURINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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 1031

CH$NAME: PURINE
CH$NAME: 7H-purine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₄N₄
CH$EXACT_MASS: 120.04360
CH$SMILES: N1C=NC2=C1C=NC=N2
CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
CH$LINK: CAS 120-73-0
CH$LINK: CHEBI 17258
CH$LINK: KEGG C15587
CH$LINK: PUBCHEM CID:1044
CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1015
CH$LINK: COMPTOX DTXSID5074470

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$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 121.0509
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8706684
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$SPLASH: splash10-0006-9000000000-4eaffee237079d1b6661
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0176 C2H2N+ 1 40.0182 -14.54
  43.0287 CH3N2+ 1 43.0291 -9.33
  52.0177 C3H2N+ 1 52.0182 -9.07
  67.0282 C3H3N2+ 1 67.0291 -13.17
  69.0443 C3H5N2+ 1 69.0447 -5.44
  94.0383 C4H4N3+ 1 94.04 -17.6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  40.0176 2675.4 15
  43.0287 4451.8 26
  52.0177 9179.6 54
  67.0282 76947.1 456
  69.0443 1122.5 6
  94.0383 168376.2 999
//