ACCESSION: MSBNK-Keio_Univ-KO004270
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:50 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 X012

CH$NAME: Xanthopterin
CH$NAME: 1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one
CH$NAME: Xanthopterin-B2
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅N₅O₂
CH$EXACT_MASS: 179.04432
CH$SMILES: O=C(C=2)NC(C(=O)1)=C(N2)N=C(N)N1
CH$IUPAC: InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
CH$LINK: CAS 14331-49-8
CH$LINK: CHEBI 17953
CH$LINK: KEGG C02333
CH$LINK: PUBCHEM SID:5383
CH$LINK: INCHIKEY VURKRJGMSKJIQX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70152282

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-53ef65f1207be0ac19b9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.900 59406.0 571
  44.900 103960.5 999
  65.300 24752.5 238
  104.500 9901.0 95
  106.800 14851.5 143
//