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
//