ACCESSION: MSBNK-NAIST-KNA00471
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Hypoxanthine
CH$NAME: Purine-6-ol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.03851
CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 68-94-0
CH$LINK: CHEBI 17368
CH$LINK: KEGG C00262
CH$LINK: KNAPSACK C00001502
CH$LINK: NIKKAJI J1.934H
CH$LINK: PUBCHEM 3560
CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045983

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.474772 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 137.045670

PK$SPLASH: splash10-000i-0910000000-37e4850249e9ec34633b
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  100.111848 108858.562500 2
  102.033748 32540.931641 1
  102.091202 162345.437500 3
  110.034570 164153.718750 3
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  136.063614 31712.685547 1
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  136.889061 62283.140625 1
  136.961996 94300.273438 2
  136.993489 70217.421875 1
  137.017721 326197.531250 6
  137.021356 44604.160156 1
  137.022871 38240.519531 1
  137.025901 33871.382813 1
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  137.033172 64075.308594 1
  137.034990 124937.546875 2
  137.036505 106053.632813 2
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  137.040444 225607.265625 4
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  137.045596 58642496.000000 999
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  137.055900 105018.492188 2
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//