MassBank Record: MSBNK-Keio_Univ-KO004269
ACCESSION: MSBNK-Keio_Univ-KO004269
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$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
//
system version 2.2.8-SNAPSHOT