ACCESSION: MSBNK-RIKEN_ReSpect-PS086102
RECORD_TITLE: dihydrohesperetin-7-O-neohesperidoside, 3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, NHDC, Neohesperidin dihydrochalcone, DihyHesp-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, 1231.
COMMENT: PRIMe compound in-house ID S0304
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$NAME: dihydrohesperetin-7-O-neohesperidoside
CH$NAME: 3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CH$NAME: NHDC
CH$NAME: Neohesperidin dihydrochalcone
CH$NAME: DihyHesp-7-Glc-2pp_Man
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Hesperetin glycoside
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
CH$LINK: CAS 20702-77-6
CH$LINK: PUBCHEM CID:30231
CH$LINK: INCHIKEY ITVGXXMINPYUHD-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 613.55

PK$SPLASH: splash10-0zfr-0008902000-0875515295c37a7f96b2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  147.0 2081.0 48
  179.0 2019.0 47
  304.0 6021.0 140
  305.0 42939.0 999
  306.0 1776.0 41
  347.0 3961.0 92
  432.0 1345.0 31
  433.0 4302.0 100
  450.0 4505.0 105
  451.0 26098.0 607
  452.0 9874.0 230
  453.0 1490.0 35
  467.0 10755.0 250
  612.0 4928.0 115
  613.0 8406.0 196
  614.0 3518.0 82
//