ACCESSION: MSBNK-Keio_Univ-KO004266
RECORD_TITLE: Xanthopterin; 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 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 10 V

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

PK$SPLASH: splash10-03di-0900000000-99d0972bf72cfada3fed
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.300 19802.0 1
  85.000 237624.0 14
  89.300 148515.0 9
  101.000 198020.0 12
  102.800 346535.0 21
  106.900 608911.5 37
  116.900 69307.0 4
  126.900 232673.5 14
  145.200 2876240.5 173
  147.900 108911.0 7
  162.200 24752.5 1
  163.300 16564373.0 999
  180.100 4717826.5 285
  198.400 34653.5 2
//