ACCESSION: MSBNK-RIKEN_ReSpect-PS118101
RECORD_TITLE: 1-O-Sinapoyl-beta-D-glucose, 1-O-b-D-glucopyranosyl sinapate, 1-O-Sinapoyl beta-D-glucoside; 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 Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0028
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$NAME: 1-O-Sinapoyl-beta-D-glucose
CH$NAME: 1-O-b-D-glucopyranosyl sinapate
CH$NAME: 1-O-Sinapoyl beta-D-glucoside
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid glycoside CLASS3 Sinapoyl glycoside
CH$FORMULA: C₁₇H₂₂O₁₀
CH$EXACT_MASS: 386.353
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
CH$IUPAC: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3
CH$LINK: CAS 14364-09-1
CH$LINK: KEGG C01175
CH$LINK: PUBCHEM CID:5280406
CH$LINK: INCHIKEY XRKBRPFTFKKHEF-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 387.41

PK$SPLASH: splash10-000i-0409000000-9f560643b11ce41608ca
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  104.0 7949.0 100
  105.0 49276.0 620
  225.0 10338.0 130
  386.0 7181.0 90
  387.0 79355.0 999
  388.0 21349.0 269
//