ACCESSION: MSBNK-Keio_Univ-KO003749
RECORD_TITLE: Purine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P049

CH$NAME: Purine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₄N₄
CH$EXACT_MASS: 120.04360
CH$SMILES: C1=C2C(=NC=N1)N=CN2
CH$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: NIKKAJI J5.332E
CH$LINK: PUBCHEM SID:3749
CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5074470

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-d8026e115fe2859351ae
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  46.900 163366.5 1
  60.900 168317.0 1
  61.400 34653.5 1
  62.800 727723.5 6
  67.000 148515.0 1
  76.900 415842.0 3
  86.000 64356.5 1
  94.100 5301985.5 45
  103.800 39604.0 1
  121.000 118891208.0 999
//