ACCESSION: MSBNK-RIKEN-PR100324
RECORD_TITLE: Isopentenyladenosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: 6-(gamma,gamma-Dimethylallylamino)purine riboside
CH$NAME: 2iP Riboside
CH$NAME: Riboprine
CH$NAME: Isopentenyladenosine
CH$NAME: Dimethylallyladenosine
CH$NAME: N-Isopentenyladenosine
CH$NAME: 2iPA
CH$NAME: Isopentenyl adenine riboside
CH$NAME: N6-(gamma,gamma-Dimethylallyl)adenosine
CH$NAME: N-6-(delta-2-Isopentenyl)adenosinehemihydrate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₁N₅O₄
CH$EXACT_MASS: 335.15935
CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: CAS 7724-76-7
CH$LINK: CHEMSPIDER 22815
CH$LINK: KEGG C16427
CH$LINK: KNAPSACK C00007324
CH$LINK: PUBCHEM CID:24405
CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N
CH$LINK: COMPTOX DTXSID1057828

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 336.16715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-0921000000-aa0e302b67b3d15cc148
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0733 1747 120
  119.0402 2251 155
  136.0656 14530 999
  148.0668 9555 657
  204.1272 8053 554
  336.1671 4070 280
//