ACCESSION: MSBNK-NAIST-KNA00571
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS2; m/z:271.07; NEG
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 5.499257 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 135.032867
MS$FOCUSED_ION: PRECURSOR_M/Z 271.07

PK$SPLASH: splash10-000i-0900000000-26b3c93bc9dea5a88032
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
135.032867 465.096985 999
202.997818 8.761108 19
//