MassBank Record: MSBNK-Keio_Univ-KO003411
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
//
system version 2.2.6-SNAPSHOT