ACCESSION: MSBNK-RIKEN_ReSpect-PS085902
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 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 597.51

PK$SPLASH: splash10-000i-0390400000-c0430eb0bb9b68b32287
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  85.0 2259.0 45
  128.0 1530.0 30
  129.0 4336.0 86
  147.0 17510.0 346
  163.0 1551.0 31
  219.0 1949.0 38
  288.0 12331.0 243
  289.0 50603.0 999
  290.0 8279.0 163
  417.0 2373.0 47
  433.0 3680.0 73
  434.0 2592.0 51
  435.0 9828.0 194
  436.0 2377.0 47
  450.0 2468.0 49
  451.0 9975.0 197
  452.0 2120.0 42
  596.0 1637.0 32
  597.0 3311.0 65
  598.0 1667.0 33
//