ACCESSION: MSBNK-Keio_Univ-KO003408
RECORD_TITLE: 3-Methylguanine; 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 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 20 V

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

PK$SPLASH: splash10-00di-9300000000-c9da84dbc7393cd52b91
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  40.900 69307.0 4
  44.900 242574.5 13
  54.900 29703.0 2
  57.200 79208.0 4
  59.100 836634.5 46
  68.900 128713.0 7
  71.000 460396.5 25
  73.000 18059424.0 999
  74.000 59406.0 3
  75.000 207921.0 12
  76.100 24752.5 1
  85.100 732674.0 41
  87.000 79208.0 4
  89.200 470297.5 26
  90.900 29703.0 2
  93.200 59406.0 3
  95.900 34653.5 2
  96.800 44554.5 2
  97.800 64356.5 4
  98.800 539604.5 30
  99.400 54455.5 3
  100.700 19802.0 1
  102.200 74257.5 4
  102.800 39604.0 2
  105.900 59406.0 3
  107.200 693070.0 38
  117.300 445545.0 25
  120.100 34653.5 2
  121.100 69307.0 4
  123.400 69307.0 4
  130.000 118812.0 7
  130.800 490099.5 27
  148.400 49505.0 3
  149.000 1297031.0 72
  166.300 5376243.0 297
//