ACCESSION: MSBNK-Keio_Univ-KO003415
RECORD_TITLE: 7-Methylguanine; 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 M043

CH$NAME: 7-Methylguanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇N₅O
CH$EXACT_MASS: 165.06506
CH$SMILES: NC(N1)=Nc(n2)c(n(C)c2)C(=O)1
CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
CH$LINK: CAS 578-76-7
CH$LINK: KEGG C02242
CH$LINK: NIKKAJI J101.566D
CH$LINK: PUBCHEM SID:5305
CH$LINK: INCHIKEY FZWGECJQACGGTI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020873

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$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-9400000000-e929965f6c63f59fcb15
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  38.800 19802.0 19
  41.100 252475.5 241
  43.100 118812.0 114
  45.100 1009902.0 966
  53.800 14851.5 14
  55.300 84158.5 80
  59.000 301980.5 289
  60.100 69307.0 66
  66.800 217822.0 208
  68.200 29703.0 28
  69.000 351485.5 336
  73.100 1044555.5 999
  76.900 59406.0 57
  79.300 405941.0 388
  84.100 84158.5 80
  91.100 24752.5 24
  94.000 217822.0 208
  96.300 212871.5 204
  102.700 24752.5 24
  107.200 514852.0 492
  108.200 39604.0 38
  109.800 14851.5 14
  121.100 99010.0 95
  124.200 747525.5 715
  148.900 569307.5 544
  165.800 34653.5 33
//