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MassBank Record: MSBNK-Keio_Univ-KO003407

3-Methylguanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

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
  73.000 5836639.5 218
  74.800 89109.0 3
  75.900 163366.5 6
  85.100 138614.0 5
  86.800 89109.0 3
  89.100 89109.0 3
  91.000 133663.5 5
  92.800 19802.0 1
  97.100 113861.5 4
  98.300 163366.5 6
  99.100 232673.5 9
  102.200 89109.0 3
  103.200 84158.5 3
  105.300 410891.5 15
  105.900 480198.5 18
  106.900 846535.5 32
  107.800 64356.5 2
  116.200 118812.0 4
  116.900 2391091.5 89
  118.900 34653.5 1
  119.900 79208.0 3
  123.200 14851.5 1
  130.300 376238.0 14
  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
//

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