ACCESSION: MSBNK-RIKEN_ReSpect-PS001305
RECORD_TITLE: N6-(gamma,gamma-Dimethylallyl)adenosine, Riboprine, Isopentenyladenosine, 6-(gamma,gamma-Dimethylallylamino)purine riboside, 2iP Riboside, 2iPA, N-6-(delta-2-Isopentenyl)adenosine hemihydrate, Dimethylallyladenosine, Isopentenyl adenine riboside, N-Isopentenyladenosine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Kanto/ACROS ORGANICS, 22648.
COMMENT: PRIMe compound in-house ID 13
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: N6-(gamma,gamma-Dimethylallyl)adenosine
CH$NAME: Riboprine
CH$NAME: Isopentenyladenosine
CH$NAME: 6-(gamma,gamma-Dimethylallylamino)purine riboside
CH$NAME: 2iP Riboside
CH$NAME: 2iPA
CH$NAME: N-6-(delta-2-Isopentenyl)adenosine hemihydrate
CH$NAME: Dimethylallyladenosine
CH$NAME: Isopentenyl adenine riboside
CH$NAME: N-Isopentenyladenosine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Adenosine
CH$FORMULA: C₁₅H₂₁N₅O₄
CH$EXACT_MASS: 335.364
CH$SMILES: CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C
CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)
CH$LINK: CAS 7724-76-7
CH$LINK: KEGG C16427
CH$LINK: PUBCHEM CID:24405
CH$LINK: INCHIKEY USVMJSALORZVDV-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 336.4

PK$SPLASH: splash10-000i-3900000000-7010b0fe0ffcf57d4107
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0 31519.0 53
  57.0 22897.0 39
  68.0 33330.0 57
  69.0 220364.0 374
  134.0 29195.0 49
  135.0 61407.0 104
  136.0 589211.0 999
  147.0 35846.0 61
  148.0 193418.0 328
  203.0 25468.0 43
  204.0 57498.0 97
//