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MassBank Record: KO003410

3-Methylguanine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003410
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-006t-9200000000-4fe8bf3a7624361a8258
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
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  124.200 163366.5 174
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  149.200 638614.5 682
//

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