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MassBank Record: PS084908

Cirantin, Hesperidoside, Hesp-7-Glc-6pp-Rha, Hesperetin 7-rhamnoglucoside, hesperetin-7-O-rutinoside, Hesperetin-1-rhamnosido-D-Glucose, Hesperidin, Bioflavonoid, Citrin, Vitamin P; LC-ESI-QQ; MS2

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

ACCESSION: PS084908
RECORD_TITLE: Cirantin, Hesperidoside, Hesp-7-Glc-6pp-Rha, Hesperetin 7-rhamnoglucoside, hesperetin-7-O-rutinoside, Hesperetin-1-rhamnosido-D-Glucose, Hesperidin, Bioflavonoid, Citrin, Vitamin P; 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, 84.
COMMENT: PRIMe compound in-house ID S0291
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$NAME: Cirantin
CH$NAME: Hesperidoside
CH$NAME: Hesp-7-Glc-6pp-Rha
CH$NAME: Hesperetin 7-rhamnoglucoside
CH$NAME: hesperetin-7-O-rutinoside
CH$NAME: Hesperetin-1-rhamnosido-D-Glucose
CH$NAME: Hesperidin
CH$NAME: Bioflavonoid
CH$NAME: Citrin
CH$NAME: Vitamin P
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)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
CH$LINK: CAS 520-26-3
CH$LINK: KEGG C09755
CH$LINK: PUBCHEM CID:10621
CH$LINK: INCHIKEY QUQPHWDTPGMPEX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 609.55

PK$SPLASH: splash10-0a4i-0000009000-b47786e725cb1430a2ea
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  301.0 18240.0 250
  608.0 53942.0 740
  609.0 72828.0 999
  610.0 46939.0 644
  611.0 2261.0 31
//

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