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MassBank Record: KO003303

Lumazine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003303
RECORD_TITLE: Lumazine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L024

CH$NAME: Lumazine
CH$NAME: 2,4-Dihydroxypteridine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H4N4O2
CH$EXACT_MASS: 164.03343
CH$SMILES: Oc(n1)nc(n2)c(ncc2)c(O)1
CH$IUPAC: InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
CH$LINK: CAS 487-21-8
CH$LINK: CHEBI 16489
CH$LINK: KEGG C03212
CH$LINK: NIKKAJI J6.019D
CH$LINK: PUBCHEM SID:6086
CH$LINK: INCHIKEY UYEUUXMDVNYCAM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0060068

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$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-40cef596f558a59b2b25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.800 54455.5 13
  72.300 9901.0 2
  76.300 9901.0 2
  80.100 29703.0 7
  83.000 173267.5 42
  88.100 247525.0 60
  102.300 14851.5 4
  104.900 4113865.5 999
  112.300 84158.5 20
  114.900 79208.0 19
  116.200 99010.0 24
  129.900 143564.5 35
  133.000 39604.0 10
  148.000 153465.5 37
  165.300 34653.5 8
//

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