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MassBank Record: PS086404

Phlorhizin, Phlorrhizin, 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone, Phlr-2p-Glc, phloretin-2'-O-glucoside, Phlorizin, Phloridzin, Phlorrhizen, Phlorizoside; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS086404
RECORD_TITLE: Phlorhizin, Phlorrhizin, 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone, Phlr-2p-Glc, phloretin-2'-O-glucoside, Phlorizin, Phloridzin, Phlorrhizen, Phlorizoside; 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, 1046.
COMMENT: PRIMe compound in-house ID S0307
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$NAME: Phlorhizin
CH$NAME: Phlorrhizin
CH$NAME: 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone
CH$NAME: Phlr-2p-Glc
CH$NAME: phloretin-2'-O-glucoside
CH$NAME: Phlorizin
CH$NAME: Phloridzin
CH$NAME: Phlorrhizen
CH$NAME: Phlorizoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone CLASS3 Phloretin glycoside
CH$FORMULA: C21H24O10
CH$EXACT_MASS: 436.413
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2
CH$LINK: CAS 60-81-1
CH$LINK: KEGG C01604
CH$LINK: PUBCHEM CID:6072
CH$LINK: INCHIKEY IOUVKUPGCMBWBT-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 437.4

PK$SPLASH: splash10-0a4i-0900000000-d85f4acd65fda058b93c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  106.0 4667.0 39
  107.0 119305.0 999
  168.0 5371.0 45
  181.0 8297.0 69
  234.0 8573.0 72
//

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