MassBank Record: KO004269

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Xanthopterin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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: 179.044319999999999026840669102966785430908203125
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$LINK: COMPTOX DTXSID70152282
CH$LINK: INCHIKEY VURKRJGMSKJIQX-UHFFFAOYSA-N
CH$LINK: KEGG C02333
CH$LINK: PUBCHEM SID:5383

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
//