ACCESSION: MSBNK-Keio_Univ-KO003464
RECORD_TITLE: 1-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 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 30 V

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

PK$SPLASH: splash10-0udi-1900000000-c93363952ae7d739e0ac
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
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  42.200 173267.5 4
  45.300 198020.0 4
  54.900 400990.5 9
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  73.200 594060.0 13
  76.700 19802.0 1
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  82.100 2985151.5 67
  82.900 54455.5 1
  87.000 39604.0 1
  90.100 103960.5 2
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  92.900 103960.5 2
  94.000 4163370.5 93
  95.900 965347.5 22
  105.500 69307.0 2
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  106.800 193069.5 4
  108.100 2504953.0 56
  109.200 15292094.5 342
  118.200 34653.5 1
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  123.400 2069309.0 46
  133.100 8579216.5 192
  134.200 579208.5 13
  135.000 2965349.5 66
  137.300 262376.5 6
  148.200 445545.0 10
  149.200 163366.5 4
  150.200 44732718.0 999
//