ACCESSION: MSBNK-RIKEN_ReSpect-PS073806
RECORD_TITLE: N6-(gamma,gamma-Dimethylallyl)adenosine, Riboprine, Isopentenyladenosine, 2iP Riboside, N-6-(delta-2-Isopentenyl)adenosinehemihydrate, 2iPA, Dimethylallyladenosine, Isopentenyl adenine riboside, 6-(gamma,gamma-Dimethylallylamino)purine 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 SIGMA, D7257.
COMMENT: PRIMe compound in-house ID S0136
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: 2iP Riboside
CH$NAME: N-6-(delta-2-Isopentenyl)adenosinehemihydrate
CH$NAME: 2iPA
CH$NAME: Dimethylallyladenosine
CH$NAME: Isopentenyl adenine riboside
CH$NAME: 6-(gamma,gamma-Dimethylallylamino)purine riboside
CH$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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 336.37

PK$SPLASH: splash10-000i-3900000000-5548655bc41ac5169efd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.0 11537.0 58
  41.0 30918.0 157
  68.0 30063.0 152
  69.0 89720.0 455
  119.0 10950.0 55
  133.0 6969.0 35
  134.0 12793.0 65
  135.0 98407.0 499
  136.0 197153.0 999
  147.0 30342.0 154
  148.0 73515.0 373
  203.0 7105.0 36
  204.0 13011.0 66
//