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MassBank Record: KO003302

Lumazine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003302
RECORD_TITLE: Lumazine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0900000000-ae760d175513dc446d14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.900 14851.5 1
  63.300 34653.5 1
  68.200 24752.5 1
  73.200 34653.5 1
  83.100 500000.5 9
  87.800 34653.5 1
  91.900 59406.0 1
  93.100 44554.5 1
  101.000 39604.0 1
  102.000 24752.5 1
  104.900 58212929.5 999
  105.600 74257.5 1
  106.800 49505.0 1
  112.000 19802.0 1
  116.300 94059.5 2
  120.700 64356.5 1
  122.900 391089.5 7
  128.900 74257.5 1
  130.000 277228.0 5
  130.400 49505.0 1
  131.900 24752.5 1
  133.000 138614.0 2
  147.000 212871.5 4
  148.200 1396041.0 24
  165.000 688119.5 12
//

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