MassBank Record: KO004267



 Xanthopterin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004267
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 180 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udr-3900000000-ad7cc9e79cffa4a8230c PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 45.000 183168.5 54 45.900 74257.5 22 55.400 44554.5 13 57.400 118812.0 35 59.000 64356.5 19 71.200 34653.5 10 81.400 44554.5 13 82.900 113861.5 34 85.000 1282179.5 380 86.800 49505.0 15 89.000 1039605.0 308 99.100 430693.5 128 101.000 702971.0 208 102.900 3371290.5 999 106.000 29703.0 9 107.200 693070.0 205 108.800 34653.5 10 119.900 148515.0 44 124.000 24752.5 7 127.000 1688120.5 500 133.700 9901.0 3 135.100 64356.5 19 145.000 648515.5 192 148.100 84158.5 25 152.000 64356.5 19 162.700 44554.5 13 163.200 638614.5 189 180.200 1178219.0 349 //