MassBank Record: MSBNK-Keio_Univ-KO003407
ACCESSION: MSBNK-Keio_Univ-KO003407
RECORD_TITLE: 3-Methylguanine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kb-1900000000-f5ba70dcaf0333618ce0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.700 94059.5 4
70.200 64356.5 2
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74.800 89109.0 3
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131.000 4455450.0 167
134.200 485149.0 18
148.100 168317.0 6
149.300 26707947.5 999
166.300 13638627.5 510
//
system version 2.2.8-SNAPSHOT