ACCESSION: MSBNK-Keio_Univ-KO000339
RECORD_TITLE: 6-Benzylaminopurine; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 224
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-8a68b4bbc9e5d341c542
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.100 59406.0 4
  59.400 29703.0 2
  74.400 9901.0 1
  78.700 59406.0 4
  79.100 163366.5 12
  90.300 29703.0 2
  96.700 14851.5 1
  105.000 39604.0 3
  106.100 1554457.0 112
  117.300 658416.5 47
  118.200 39604.0 3
  119.100 128713.0 9
  132.100 5133668.5 370
  133.000 13856449.5 999
  146.300 34653.5 2
  207.100 108911.0 8
  222.600 24752.5 2
  224.500 44554.5 3
//