MassBank Record: KO004268



 Xanthopterin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004268
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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$LINK: INCHIKEY VURKRJGMSKJIQX-UHFFFAOYSA-N
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 180 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f8a-9500000000-a3c451357d3c845948fb PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 45.000 351485.5 381 46.300 64356.5 70 54.800 89109.0 97 57.100 237624.0 258 59.200 79208.0 86 70.700 39604.0 43 80.900 331683.5 360 84.900 920793.0 999 86.600 14851.5 16 89.100 183168.5 199 91.200 29703.0 32 95.900 9901.0 11 99.200 861387.0 935 100.700 14851.5 16 102.800 698020.5 757 106.900 54455.5 59 107.800 89109.0 97 109.400 168317.0 183 110.300 34653.5 38 120.300 69307.0 75 127.200 282178.5 306 130.000 14851.5 16 135.300 292079.5 317 162.200 14851.5 16 162.900 173267.5 188 179.900 113861.5 124 180.500 24752.5 27 //