ACCESSION: MSBNK-Keio_Univ-KO001392
RECORD_TITLE: 3-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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-9200000000-f270ece6f4adfadf299b
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.000 336634.0 755
  55.400 29703.0 67
  66.200 282178.5 633
  67.200 103960.5 233
  78.800 400990.5 899
  81.000 89109.0 200
  92.200 133663.5 300
  94.200 445545.0 999
  106.200 103960.5 233
  106.900 24752.5 56
  107.400 34653.5 78
  119.600 19802.0 44
  122.200 262376.5 588
//