ACCESSION: MSBNK-RIKEN_ReSpect-PS003704
RECORD_TITLE: N6-Dimethylallyladenine, 2iP, N6-(2-Isopentenyl)adenine, 6-(gamma,gamma-Dimethylallylamino)purine, Triacanthine; 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, D7674.
COMMENT: PRIMe compound in-house ID 37
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$NAME: N6-Dimethylallyladenine
CH$NAME: 2iP
CH$NAME: N6-(2-Isopentenyl)adenine
CH$NAME: 6-(gamma,gamma-Dimethylallylamino)purine
CH$NAME: Triacanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Adenine
CH$FORMULA: C₁₀H₁₃N₅
CH$EXACT_MASS: 203.249
CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
CH$IUPAC: InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
CH$LINK: CAS 2365-40-4
CH$LINK: KEGG C04083
CH$LINK: PUBCHEM CID:92180
CH$LINK: INCHIKEY HYVABZIGRDEKCD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10178325

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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 204.26

PK$SPLASH: splash10-014u-9600000000-6e6cc6bea984da5468f5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.0 8583.0 201
  41.0 30864.0 721
  68.0 4927.0 115
  69.0 42746.0 999
  118.0 4995.0 117
  119.0 9013.0 211
  134.0 2756.0 64
  135.0 12801.0 299
  136.0 21655.0 506
  146.0 2624.0 61
  147.0 2589.0 61
  148.0 9655.0 226
  204.0 2246.0 52
//