ACCESSION: MSBNK-RIKEN_ReSpect-PS086704
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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 595.47

PK$SPLASH: splash10-03y0-0019100000-9d987cb8116acc02bef9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  85.0 1582.0 36
  282.0 4611.0 105
  283.0 15536.0 355
  312.0 15079.0 344
  313.0 43754.0 999
  314.0 2948.0 67
  336.0 14722.0 336
  337.0 25006.0 571
  338.0 3672.0 84
  361.0 1381.0 32
  366.0 6132.0 140
  367.0 14129.0 323
  368.0 3896.0 89
  378.0 3063.0 70
  379.0 11609.0 265
  380.0 4504.0 103
  396.0 3386.0 77
  397.0 13883.0 317
  398.0 1317.0 30
  414.0 5351.0 122
  415.0 12522.0 286
  416.0 2536.0 58
//