ACCESSION: MSBNK-RIKEN_ReSpect-PS084610
RECORD_TITLE: isookanin-7-glucoside, Flavanomarein, iso-Okanin-7-glucoside, 3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside, iOkn-7-Glc; 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, 0058 S.
COMMENT: PRIMe compound in-house ID S0287
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$NAME: isookanin-7-glucoside
CH$NAME: Flavanomarein
CH$NAME: iso-Okanin-7-glucoside
CH$NAME: 3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside
CH$NAME: iOkn-7-Glc
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Isookanin glycoside
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
CH$IUPAC: InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2
CH$LINK: CAS 577-38-8
CH$LINK: PUBCHEM CID:101781
CH$LINK: INCHIKEY DGGOLFCPSUVVHX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 449.4

PK$SPLASH: splash10-0f79-0920100000-1a468289ccb7a3f70a06
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  134.0 7973.0 140
  135.0 56912.0 999
  151.0 38248.0 671
  269.0 6010.0 105
  286.0 6121.0 107
  287.0 13447.0 236
  449.0 13598.0 239
//