ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_EF88
RECORD_TITLE: PURINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.562 min
AC$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 1975412
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$SPLASH: splash10-00xu-9600000000-6219582605832c5b2682
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.019 C2H2N+ 1 40.0182 21.3
  42.0341 C2H4N+ 1 42.0338 7.05
  43.0297 CH3N2+ 1 43.0291 13.89
  52.0187 C3H2N+ 1 52.0182 10.06
  67.0295 C3H3N2+ 1 67.0291 6.12
  69.0456 C3H5N2+ 1 69.0447 13.07
  77.0137 C4HN2+ 1 77.0134 3.67
  79.0432 C5H5N+ 1 79.0417 19.73
  94.0398 C4H4N3+ 1 94.04 -2.01
  104.0245 C5H2N3+ 1 104.0243 1.62
  121.0503 C5H5N4+ 1 121.0509 -5.12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  40.019 5931.8 52
  42.0341 385.3 3
  43.0297 3969.4 35
  52.0187 9482.9 83
  67.0295 69813.6 616
  69.0456 502.6 4
  77.0137 2465 21
  79.0432 142.4 1
  94.0398 75695.1 668
  104.0245 1135.2 10
  121.0503 113202 999
//