ACCESSION: MSBNK-Keio_Univ-KO008874
RECORD_TITLE: 6-Benzylaminopurine; LC-ESI-IT; MS2; m/z: 226; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM 13440
CH$LINK: INCHIKEY NWBJYWHLCVSVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7032630

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-9100000000-d1e59ff4c955cf6f217f
PK$ANNOTATION: m/z struct. num formula mass
  91.1 1 1 C7H7 91.05478
  148.1 1 1 C6H6N5 148.06232
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.2 7774.42 6
  75.2 70.30 1
  82.2 80.60 1
  90.4 137.21 1
  91.1 1198422.12 999
  92.0 771.53 1
  93.2 356.15 1
  93.9 285.43 1
  95.2 238.30 1
  96.1 112.65 1
  100.2 152.28 1
  103.5 53.63 1
  105.0 1936.16 2
  109.0 153.52 1
  113.1 66.32 1
  119.1 251.19 1
  120.1 151.25 1
  121.1 1368.03 1
  123.2 556.97 1
  126.9 127.89 1
  129.9 34.05 1
  132.0 33.94 1
  136.6 314.36 1
  141.1 131.73 1
  147.0 376.56 1
  148.1 144322.54 120
  149.0 1229.15 1
  152.0 1135.33 1
  157.1 1163.47 1
  158.9 170.06 1
  162.2 160.52 1
  166.0 1110.17 1
  167.1 1032.60 1
  169.0 619.20 1
  178.1 374.43 1
  179.0 27.84 1
  180.1 146.79 1
  181.9 199.43 1
  183.1 53.08 1
  184.1 3769.78 3
  185.1 59.71 1
  188.9 52.79 1
  199.1 1044.90 1
  202.1 1160.33 1
  207.1 405.55 1
  208.1 623.93 1
  209.1 11793.33 10
  211.0 33.19 1
  225.3 360.15 1
  226.1 44992.42 38
  227.2 641.35 1
  230.9 27.09 1
  265.2 165.25 1
//