ACCESSION: MSBNK-Keio_Univ-KO003411
RECORD_TITLE: 3-Methylguanine; LC-ESI-QQ; MS2; CE:50 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 M042

CH$NAME: 3-Methylguanine
CH$NAME: 2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇N₅O
CH$EXACT_MASS: 165.06506
CH$SMILES: CN1C2=C(C(=O)N=C1N)NC=N2
CH$IUPAC: InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)
CH$LINK: CAS 2958-98-7
CH$LINK: KEGG C02230
CH$LINK: NIKKAJI J101.565F
CH$LINK: PUBCHEM SID:5294
CH$LINK: INCHIKEY XHBSBNYEHDQRCP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90183755

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 50 V

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

PK$SPLASH: splash10-00kb-9000000000-c684cc4440c891627e86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.300 123762.5 352
  42.000 29703.0 84
  45.000 351485.5 999
  53.100 29703.0 84
  67.200 118812.0 338
  69.300 168317.0 478
  71.100 49505.0 141
  73.300 108911.0 310
  77.300 89109.0 253
  79.900 59406.0 169
  90.700 19802.0 56
  95.000 29703.0 84
  102.400 14851.5 42
  149.100 24752.5 70
//