ACCESSION: MSBNK-Keio_Univ-KO003466
RECORD_TITLE: 1-Methyladenine; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-0aou-9300000000-c9d017855694ff1e4dba
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  27.900 14851.5 8
  32.000 69307.0 39
  39.900 44554.5 25
  42.200 841585.0 469
  44.900 74257.5 41
  51.700 24752.5 14
  53.900 74257.5 41
  55.200 1792081.0 999
  57.000 222772.5 124
  65.100 623763.0 348
  65.900 287129.0 160
  67.000 1143565.5 637
  67.800 54455.5 30
  69.000 202970.5 113
  69.900 29703.0 17
  77.000 113861.5 63
  79.100 495050.0 276
  81.100 539604.5 301
  82.100 910892.0 508
  91.200 39604.0 22
  91.900 1539605.5 858
  93.000 158416.0 88
  94.300 386139.0 215
  96.100 94059.5 52
  106.200 450495.5 251
  108.000 1301981.5 726
  109.000 896040.5 500
  117.800 39604.0 22
  119.200 876238.5 488
  120.800 24752.5 14
  122.900 59406.0 33
  133.100 158416.0 88
  133.900 34653.5 19
  135.100 168317.0 94
  148.700 29703.0 17
  150.200 138614.0 77
  150.600 24752.5 14
//