MassBank Record: KO003751

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Purine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003751
RECORD_TITLE: Purine; LC-ESI-QQ; MS2; CE:40 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: 120.0436
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$LINK: COMPTOX DTXSID5074470
CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N
CH$LINK: KEGG C15587
CH$LINK: NIKKAJI J5.332E
CH$LINK: PUBCHEM SID:3749

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 40 V

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

PK$SPLASH: splash10-014l-9100000000-42d536cf067b538a1919
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.9 198020.0 14.0
  43.0 222772.0 16.0
  51.9 905942.0 66.0
  60.7 19802.0 1.0
  62.2 14851.5 1.0
  67.1 1.37574E7 999.0
  69.9 34653.5 3.0
  72.0 44554.5 3.0
  77.2 321782.0 23.0
  78.9 9901.0 1.0
  94.1 1.13614E7 825.0
  103.8 54455.5 4.0
  121.2 3747530.0 272.0
  158.1 34653.5 3.0
//