ACCESSION: MSBNK-Keio_Univ-KO003431
RECORD_TITLE: 1-Methyladenosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0udi-0900000000-146fb1a2f3b0786b57e8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.900 39604.0 9
  69.400 19802.0 4
  78.900 19802.0 4
  82.200 34653.5 8
  85.000 29703.0 7
  94.000 39604.0 9
  95.200 69307.0 15
  95.900 19802.0 4
  103.200 54455.5 12
  105.300 44554.5 10
  109.400 316832.0 70
  117.300 19802.0 4
  119.000 34653.5 8
  122.400 19802.0 4
  133.100 262376.5 58
  133.800 64356.5 14
  135.300 94059.5 21
  149.500 49505.0 11
  150.400 4544559.0 999
//