ACCESSION: MSBNK-Keio_Univ-KO004268
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:30 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 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
//