ACCESSION: MSBNK-RIKEN_ReSpect-PS067704
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 40

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

PK$SPLASH: splash10-00kv-9810000000-b227d87725f16cbc7738
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  40.0 5182.0 127
  41.0 24760.0 607
  43.0 2394.0 59
  44.0 2899.0 71
  45.0 17499.0 429
  68.0 3319.0 81
  69.0 30977.0 760
  119.0 6322.0 155
  134.0 2677.0 66
  135.0 16183.0 397
  136.0 40727.0 999
  147.0 5150.0 126
  148.0 11814.0 290
  221.0 3927.0 96
  222.0 7366.0 181
  223.0 1301.0 32
//