ACCESSION: MSBNK-RIKEN-PR100490
RECORD_TITLE: 6-(gamma,gamma-Dimethylallylamino)purine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 6-(gamma,gamma-Dimethylallylamino)purine
CH$NAME: 2iP
CH$NAME: N6-(2-Isopentenyl)adenine
CH$NAME: Triacanthine
CH$NAME: N6-Dimethylallyladenine
CH$COMPOUND_CLASS: Imidazopyrimidines
CH$FORMULA: C₁₀H₁₃N₅
CH$EXACT_MASS: 203.11710
CH$SMILES: CC(C)=CCNC(=N2)C(N=1)C(N=C2)=NC1
CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15)
CH$LINK: CAS 2365-40-4
CH$LINK: CHEMSPIDER 83222
CH$LINK: KAPPAVIEW KPC00636
CH$LINK: KEGG C04083
CH$LINK: KNAPSACK C00000094
CH$LINK: PUBCHEM CID:92180
CH$LINK: INCHIKEY XVVUABVHOSCDJP-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 202.10929
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f89-0930000000-c42cf9d026a5cc424879
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.0283 54.22 67
  107.0365 84.36 104
  117.0200 61.44 76
  132.0315 200.5 248
  133.0388 615.9 762
  134.0466 807.2 999
  164.8366 616 762
  166.8334 206.8 256
  201.8021 324.1 401
  202.1093 670 829
//