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MassBank Record: PS085109

kaempferol-7-O-neohesperidoside, Kaem-7-Glc-2pp-Man; LC-ESI-QQ; MS2

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

ACCESSION: PS085109
RECORD_TITLE: kaempferol-7-O-neohesperidoside, Kaem-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, 1069.
COMMENT: PRIMe compound in-house ID S0294
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$NAME: kaempferol-7-O-neohesperidoside
CH$NAME: Kaem-7-Glc-2pp-Man
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3
CH$LINK: CAS 17353-03-6
CH$LINK: PUBCHEM CID:5483905
CH$LINK: INCHIKEY ZEJXENDZTYVXDP-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 593.52

PK$SPLASH: splash10-0006-0030090000-484d7438657dd17ef03c
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  284.0 24475.0 148
  285.0 83325.0 504
  286.0 8802.0 53
  592.0 55753.0 337
  593.0 165076.0 999
  594.0 90505.0 548
  595.0 12812.0 78
//

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