ACCESSION: MSBNK-RIKEN_ReSpect-PS086702
RECORD_TITLE: Saponarin, Isovitexin-7-O-beta-D-glucopyranoside, Saponaretin-7-O-glucoside, Isovitexin-7-O-glucoside, Apig-6-C-Glc-7-Glc, apigenin-6-C-glucoside -7-O-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 EXTRASYNTHESE S.A, 1238 S.
COMMENT: PRIMe compound in-house ID S0310
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$NAME: Saponarin
CH$NAME: Isovitexin-7-O-beta-D-glucopyranoside
CH$NAME: Saponaretin-7-O-glucoside
CH$NAME: Isovitexin-7-O-glucoside
CH$NAME: Apig-6-C-Glc-7-Glc
CH$NAME: apigenin-6-C-glucoside -7-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin glycoside
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
CH$LINK: CAS 20310-89-8
CH$LINK: KEGG C08064
CH$LINK: PUBCHEM CID:441381
CH$LINK: INCHIKEY HGUVPEBGCAVWID-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 595.47

PK$SPLASH: splash10-0002-0000190000-6c0c7fff245e7dfa91ad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  313.0 4186.0 40
  414.0 4661.0 44
  415.0 9788.0 92
  432.0 3490.0 33
  433.0 19735.0 186
  434.0 5965.0 56
  576.0 6310.0 60
  577.0 17044.0 161
  578.0 6682.0 63
  593.0 3189.0 30
  594.0 60227.0 569
  595.0 105778.0 999
  596.0 51768.0 489
  597.0 16923.0 160
//