ACCESSION: MSBNK-RIKEN_ReSpect-PS086009
RECORD_TITLE: (S)-4'-Methoxy-3',5,7-trihydroxyflavone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)), Neohesperidin, hesperetin-7-O-neohesperidoside, Hesp-7-Glc-2pp-Man; 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, 1132 S.
COMMENT: PRIMe compound in-house ID S0303
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$NAME: (S)-4'-Methoxy-3',5,7-trihydroxyflavone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))
CH$NAME: Neohesperidin
CH$NAME: hesperetin-7-O-neohesperidoside
CH$NAME: Hesp-7-Glc-2pp-Man
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Hesperetin glycoside
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
CH$LINK: CAS 13241-33-3
CH$LINK: KEGG C09806
CH$LINK: PUBCHEM CID:442439
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 609.55

PK$SPLASH: splash10-08fr-0000009000-f2ff3ab3d517db22dfbb
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  301.0 24583.0 113
  607.0 7909.0 36
  608.0 63971.0 294
  609.0 153401.0 704
  610.0 217682.0 999
  611.0 20633.0 95
//