ACCESSION: MSBNK-RIKEN_ReSpect-PS067702
RECORD_TITLE: (S)-2-Methyl-4-(1H-purin-6-ylamino)-1-butanol, N6-(4-Hydroxyisopentanyl)adenine, 6-(4-Hydroxy-3-methylbutylamino)purine, DHZ, 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol, DL-Dihydrozeatin; 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 OIChem, 001-0601.
COMMENT: PRIMe compound in-house ID S0065
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$NAME: (S)-2-Methyl-4-(1H-purin-6-ylamino)-1-butanol
CH$NAME: N6-(4-Hydroxyisopentanyl)adenine
CH$NAME: 6-(4-Hydroxy-3-methylbutylamino)purine
CH$NAME: DHZ
CH$NAME: 2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol
CH$NAME: DL-Dihydrozeatin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Zeatin
CH$FORMULA: C₁₀H₁₅N₅O
CH$EXACT_MASS: 221.264
CH$SMILES: CC(CCNC1=NC=NC2=C1NC=N2)CO
CH$IUPAC: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
CH$LINK: CAS 23599-75-9
CH$LINK: KEGG C02029
CH$LINK: PUBCHEM CID:439631
CH$LINK: INCHIKEY XXFACTAYGKKOQB-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 222.3

PK$SPLASH: splash10-00di-0090000000-32672615344b99e4ecec
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  69.0 12130.0 36
  136.0 33178.0 99
  148.0 10327.0 31
  221.0 68569.0 205
  222.0 334266.0 999
//