MassBank Record: KO004269



 Xanthopterin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004269
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 180 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0016-9100000000-f279a63eb0fd2f3b0ca7 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 41.300 64356.5 241 43.000 178218.0 666 44.900 267327.0 999 53.100 64356.5 241 54.900 64356.5 241 57.100 94059.5 352 65.000 14851.5 56 67.300 24752.5 93 68.700 24752.5 93 76.900 34653.5 130 80.000 118812.0 444 80.800 222772.5 833 85.000 138614.0 518 92.100 24752.5 93 99.100 252475.5 944 102.700 19802.0 74 106.800 39604.0 148 108.100 143564.5 537 110.200 24752.5 93 135.100 123762.5 463 //