ACCESSION: MSBNK-RIKEN_ReSpect-PS042805
RECORD_TITLE: Nari-7-Glc, (S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, naringenin-7-O-glucoside, 4',5-Dihydroxy-7-glucosyloxyflavanone, Prunin, Naringenin 7-O-beta-D-glucoside; 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, 1090.
COMMENT: PRIMe compound in-house ID H0036
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$NAME: Nari-7-Glc
CH$NAME: (S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: naringenin-7-O-glucoside
CH$NAME: 4',5-Dihydroxy-7-glucosyloxyflavanone
CH$NAME: Prunin
CH$NAME: Naringenin 7-O-beta-D-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone CLASS3 Naringenin glycoside
CH$FORMULA: C₂₁H₂₂O₁₀
CH$EXACT_MASS: 434.397
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
CH$LINK: CAS 529-55-5
CH$LINK: KEGG C09099
CH$LINK: PUBCHEM CID:92794
CH$LINK: INCHIKEY DLIKSSGEMUFQOK-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 435.42

PK$SPLASH: splash10-0uka-0940000000-1f7c564ea336a00ed3b1
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0 1940.0 35
  146.0 11068.0 197
  147.0 31119.0 554
  152.0 13566.0 242
  153.0 56108.0 999
  272.0 17316.0 308
  273.0 39544.0 704
  274.0 3680.0 66
//