ACCESSION: MSBNK-Keio_Univ-KO003465
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0a4i-6900000000-6f6985a4886e8c196b8b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  32.000 148515.0 19
  41.100 34653.5 5
  42.200 762377.0 100
  42.800 59406.0 8
  44.900 153465.5 20
  51.700 29703.0 4
  54.200 123762.5 16
  55.100 2173269.5 285
  57.200 351485.5 46
  59.000 59406.0 8
  61.400 19802.0 3
  65.100 242574.5 32
  65.900 69307.0 9
  66.900 1222773.5 160
  68.300 69307.0 9
  68.900 237624.0 31
  72.100 34653.5 5
  72.800 39604.0 5
  76.800 108911.0 14
  79.100 1123763.5 147
  79.800 79208.0 10
  81.000 717822.5 94
  82.200 4277232.0 560
  91.900 3722776.0 488
  93.100 346535.0 45
  94.000 2168319.0 284
  96.100 500000.5 66
  96.400 133663.5 18
  105.100 39604.0 5
  106.200 2509903.5 329
  106.900 282178.5 37
  108.100 3227726.0 423
  109.300 7623770.0 999
  119.300 5158421.0 676
  120.900 133663.5 18
  121.400 49505.0 6
  123.200 648515.5 85
  124.400 54455.5 7
  131.900 29703.0 4
  133.200 1980200.0 259
  133.900 158416.0 21
  135.200 1529704.5 200
  137.100 69307.0 9
  148.100 123762.5 16
  150.200 3386142.0 444
  151.100 29703.0 4
//