ACCESSION: MSBNK-Keio_Univ-KO004267
RECORD_TITLE: Xanthopterin; LC-ESI-QQ; MS2; CE:20 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 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
//