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MassBank Record: PS073101

trans-Zeatin, 6-(4-Hydroxy-3-methylbut-2-enylamino)purine, ZEE, N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine ; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS073101
RECORD_TITLE: trans-Zeatin, 6-(4-Hydroxy-3-methylbut-2-enylamino)purine, ZEE, N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine ; 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 Wako, 261-00951.
COMMENT: PRIMe compound in-house ID S0128
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$NAME: trans-Zeatin
CH$NAME: 6-(4-Hydroxy-3-methylbut-2-enylamino)purine
CH$NAME: ZEE
CH$NAME: N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Zeatin
CH$FORMULA: C10H13N5O
CH$EXACT_MASS: 219.248
CH$SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)CO
CH$IUPAC: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)
CH$LINK: CAS 1637-39-4
CH$LINK: KEGG C00371
CH$LINK: PUBCHEM CID:449093
CH$LINK: INCHIKEY UZKQTCBAMSWPJD-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 220.28

PK$SPLASH: splash10-00di-0090000000-59cd94f505f607ce313c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  219.0 79411.0 84
  220.0 945740.0 999
//

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