ACCESSION: MSBNK-Keio_Univ-KO002459
RECORD_TITLE: 6-Benzylaminopurine; LC-ESI-QQ; MS2; CE:20 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 B015

CH$NAME: 6-Benzylaminopurine
CH$NAME: N-Benzyladenine
CH$NAME: N6-Benzyladenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₁N₅
CH$EXACT_MASS: 225.10145
CH$SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3
CH$IUPAC: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
CH$LINK: CAS 1214-39-7
CH$LINK: KEGG C11263
CH$LINK: NIKKAJI J1.764G
CH$LINK: PUBCHEM SID:13440
CH$LINK: INCHIKEY NWBJYWHLCVSVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7032630

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2090000000-820b2c69e4f3d818f46f
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.100 1326734.0 23
  63.700 29703.0 1
  67.900 74257.5 1
  73.000 54455.5 1
  73.900 29703.0 1
  75.100 34653.5 1
  80.900 79208.0 1
  82.500 89109.0 2
  83.100 44554.5 1
  87.200 19802.0 1
  89.000 44554.5 1
  90.900 12678230.5 224
  94.800 39604.0 1
  95.900 39604.0 1
  97.100 29703.0 1
  98.900 49505.0 1
  101.400 14851.5 1
  103.000 19802.0 1
  105.200 569307.5 10
  106.000 361386.5 6
  107.400 54455.5 1
  111.000 64356.5 1
  116.800 34653.5 1
  117.500 19802.0 1
  119.200 39604.0 1
  120.400 49505.0 1
  132.900 59406.0 1
  133.900 693070.0 12
  134.900 59406.0 1
  136.200 29703.0 1
  137.500 59406.0 1
  139.300 24752.5 1
  141.300 39604.0 1
  144.300 94059.5 2
  146.100 59406.0 1
  148.100 470297.5 8
  149.300 99010.0 2
  152.000 698020.5 12
  157.100 24752.5 1
  165.200 29703.0 1
  167.400 24752.5 1
  169.100 54455.5 1
  173.200 39604.0 1
  176.800 39604.0 1
  184.100 138614.0 2
  191.400 242574.5 4
  191.600 74257.5 1
  194.200 44554.5 1
  199.300 34653.5 1
  208.500 29703.0 1
  209.200 1386140.0 25
  226.200 56435700.0 999
//