ACCESSION: MSBNK-RIKEN_ReSpect-PS113505
RECORD_TITLE: beta.-Terpineol, Ligustrin, EleutherosideB, Methoxyconiferine, Syringin, Syringoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl-D-glucoside, Lilacin; 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/ChromaDex, ASB-00005060-005.
COMMENT: PRIMe compound in-house ID V0037
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$NAME: beta.-Terpineol
CH$NAME: Ligustrin
CH$NAME: EleutherosideB
CH$NAME: Methoxyconiferine
CH$NAME: Syringin
CH$NAME: Syringoside
CH$NAME: 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl-D-glucoside
CH$NAME: Lilacin
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid glycoside CLASS3 Other
CH$FORMULA: C₁₇H₂₄O₉
CH$EXACT_MASS: 372.37
CH$SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
CH$IUPAC: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3
CH$LINK: CAS 118-34-3
CH$LINK: KEGG C01533
CH$LINK: PUBCHEM CID:5316860
CH$LINK: INCHIKEY QJVXKWHHAMZTBY-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 373.35

PK$SPLASH: splash10-00di-9000000000-fa802a2a89fb979b26fe
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
73.0 109788.0 999
//