ACCESSION: MSBNK-Keio_Univ-KO003430
RECORD_TITLE: 1-Methyladenosine; 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 M051

CH$NAME: 1-Methyladenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.11240
CH$SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])1n(c3)c(N=2)c(n3)C(=N)N(C)C2
CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 15763-06-1
CH$LINK: CHEBI 16020
CH$LINK: KEGG C02494
CH$LINK: NIKKAJI J130.848C
CH$LINK: PUBCHEM SID:5506
CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N
CH$LINK: COMPTOX DTXSID30864632

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$FOCUSED_ION: PRECURSOR_M/Z 282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-2bcab3f498a3a7f4963c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.000 113861.5 8
  60.900 9901.0 1
  69.800 14851.5 1
  71.200 99010.0 7
  72.700 64356.5 5
  73.300 74257.5 5
  79.900 39604.0 3
  85.000 94059.5 7
  85.900 44554.5 3
  94.900 29703.0 2
  95.300 39604.0 3
  97.100 19802.0 1
  105.200 168317.0 12
  108.100 44554.5 3
  109.100 242574.5 18
  112.500 14851.5 1
  114.000 79208.0 6
  118.100 29703.0 2
  119.200 44554.5 3
  122.300 49505.0 4
  130.000 54455.5 4
  131.700 29703.0 2
  133.000 178218.0 13
  135.300 29703.0 2
  137.900 103960.5 8
  147.000 89109.0 7
  148.300 69307.0 5
  150.300 13524766.0 999
  175.900 24752.5 2
  191.400 94059.5 7
  207.600 14851.5 1
//