MassBank Record: MSBNK-Keio_Univ-KO003410
ACCESSION: MSBNK-Keio_Univ-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.
41.200 306931.0 328
42.200 49505.0 53
45.100 702971.0 751
51.600 24752.5 26
59.200 207921.0 222
66.800 79208.0 85
69.200 277228.0 296
70.300 29703.0 32
71.000 123762.5 132
73.200 935644.5 999
74.800 19802.0 21
78.200 39604.0 42
80.100 89109.0 95
83.900 29703.0 32
85.300 59406.0 63
91.000 29703.0 32
94.000 267327.0 285
96.300 118812.0 127
102.800 84158.5 90
120.800 39604.0 42
122.100 24752.5 26
124.200 163366.5 174
127.800 14851.5 16
130.300 54455.5 58
149.200 638614.5 682
//
system version 2.2.8-SNAPSHOT