ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_FB57
RECORD_TITLE: PURINE; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.422 min
AC$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 1111439
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$SPLASH: splash10-014l-9000000000-facad308279bfa8a380c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0184 C2H2N+ 1 40.0182 5.07
  43.0291 CH3N2+ 1 43.0291 0.4
  45.044 CH5N2+ 1 45.0447 -15.24
  50.0015 C3N+ 1 50.0025 -19.52
  51.0099 C3HN+ 1 51.0104 -8.98
  52.0178 C3H2N+ 1 52.0182 -7.42
  53.0139 C2HN2+ 1 53.0134 9.07
  55.0281 C2H3N2+ 1 55.0291 -17.41
  66.0221 C3H2N2+ 1 66.0212 13.07
  67.0287 C3H3N2+ 1 67.0291 -5.42
  70.0391 C2H4N3+ 1 70.04 -12.89
  76.0044 C4N2+ 1 76.0056 -15.37
  77.0128 C4HN2+ 1 77.0134 -7.83
  94.0385 C4H4N3+ 1 94.04 -15.96
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.0184 40333.4 523
  43.0291 2633.7 34
  45.044 150.1 1
  50.0015 85.7 1
  51.0099 949.1 12
  52.0178 14523.5 188
  53.0139 1518.7 19
  55.0281 140.3 1
  66.0221 1173.2 15
  67.0287 76984.5 999
  70.0391 203.1 2
  76.0044 438 5
  77.0128 5503.1 71
  94.0385 15846.6 205
//