ACCESSION: MSBNK-RIKEN_ReSpect-PS085910
RECORD_TITLE: (S)-3',4',5,7-Tetrahydroxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)), Neoeriocitrin, eriodictyol-7-O-neohesperidoside, Erid-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, 1131 S.
COMMENT: PRIMe compound in-house ID S0302
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$NAME: (S)-3',4',5,7-Tetrahydroxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))
CH$NAME: Neoeriocitrin
CH$NAME: eriodictyol-7-O-neohesperidoside
CH$NAME: Erid-7-Glc-2pp-Man
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Eriodictyol glycoside
CH$FORMULA: C₂₇H₃₂O₁₅
CH$EXACT_MASS: 596.538
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3
CH$LINK: CAS 13241-32-2
CH$LINK: KEGG C09805
CH$LINK: PUBCHEM CID:114627
CH$LINK: INCHIKEY OBKKEZLIABHSGY-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 595.54

PK$SPLASH: splash10-0002-0000190000-b787c7cf84901900583e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  135.0 6604.0 88
  151.0 12452.0 166
  458.0 6493.0 86
  459.0 21425.0 285
  460.0 4581.0 61
  592.0 2334.0 31
  593.0 6771.0 90
  594.0 44161.0 588
  595.0 75040.0 999
  596.0 47931.0 638
  597.0 10283.0 137
//