ACCESSION: MSBNK-Keio_Univ-KO003369
RECORD_TITLE: 3-Methyladenine; LC-ESI-QQ; MS2; CE:30 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 M030

CH$NAME: 3-Methyladenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
CH$LINK: CAS 5142-23-4
CH$LINK: CHEBI 1590
CH$LINK: KEGG C00913
CH$LINK: NIKKAJI J80.961F
CH$LINK: PUBCHEM SID:4168
CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80199406

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-4900000000-49dc94a0b10083c8230f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.200 79208.0 11
  42.800 44554.5 6
  45.200 282178.5 40
  55.100 148515.0 21
  57.200 39604.0 6
  57.400 44554.5 6
  59.000 89109.0 13
  66.900 24752.5 3
  68.000 376238.0 53
  69.100 504951.0 71
  72.800 891090.0 125
  74.000 34653.5 5
  79.300 34653.5 5
  80.900 49505.0 7
  82.000 1242575.5 175
  82.600 34653.5 5
  86.200 831684.0 117
  87.200 64356.5 9
  92.000 292079.5 41
  93.200 59406.0 8
  93.600 94059.5 13
  95.900 1648516.5 232
  100.700 9901.0 1
  106.100 440594.5 62
  106.700 89109.0 13
  108.200 1074258.5 151
  109.200 1613863.0 227
  121.200 19802.0 3
  123.200 2564359.0 361
  132.100 29703.0 4
  132.900 1767328.5 249
  134.000 242574.5 34
  135.200 485149.0 68
  148.800 19802.0 3
  150.200 7094066.5 999
  237.900 24752.5 3
//