ACCESSION: MSBNK-Keio_Univ-KO001450
RECORD_TITLE: 1-Methyladenine; 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 M074

CH$NAME: 1-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₇N₅
CH$EXACT_MASS: 149.07015
CH$SMILES: CN1C=NC2=C(C1=N)NC=N2
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)
CH$LINK: CAS 5142-22-3
CH$LINK: CHEBI 18083
CH$LINK: KEGG C02216
CH$LINK: NIKKAJI J80.960H
CH$LINK: PUBCHEM CID:135398646
CH$LINK: INCHIKEY SATCOUWSAZBIJO-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-053r-2900000000-aad427206f83eb895cd6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  26.000 29703.0 13
  41.100 34653.5 15
  64.800 133663.5 57
  65.300 311881.5 133
  66.200 277228.0 119
  77.900 29703.0 13
  78.800 217822.0 93
  79.200 103960.5 44
  82.000 975248.5 417
  90.100 227723.0 97
  91.800 64356.5 28
  92.400 69307.0 30
  104.800 178218.0 76
  106.100 1688120.5 722
  107.100 1594061.0 682
  117.000 653466.0 279
  119.000 64356.5 28
  131.000 485149.0 207
  132.100 2336636.0 999
  133.200 717822.5 307
  145.900 34653.5 15
//