ACCESSION: MSBNK-RIKEN_ReSpect-PS086002
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 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 611.53

PK$SPLASH: splash10-0udi-0109400000-7016ae5642b2a2f4d6d1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0 2033.0 30
  85.0 2389.0 36
  146.0 2394.0 36
  147.0 14409.0 214
  302.0 14831.0 220
  303.0 67226.0 999
  304.0 10979.0 163
  345.0 4849.0 72
  413.0 3181.0 47
  430.0 2598.0 39
  431.0 2810.0 42
  446.0 2241.0 33
  447.0 4238.0 63
  449.0 10429.0 155
  450.0 6135.0 91
  465.0 16167.0 240
  612.0 2090.0 31
  613.0 2269.0 34
//