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MassBank Record: PS091205

Narcissoside, Isor-3-Glc-6''-Rha, Isorhamnetin-3-Glucoside-6''-Rhamnoside, Narcissin, Isorhamnetin-3-rhamnoglucoside , isorhamnetin-3-rutinoside; LC-ESI-QQ; MS2

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

ACCESSION: PS091205
RECORD_TITLE: Narcissoside, Isor-3-Glc-6''-Rha, Isorhamnetin-3-Glucoside-6''-Rhamnoside, Narcissin, Isorhamnetin-3-rhamnoglucoside , isorhamnetin-3-rutinoside; 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 AnalytiCon, NP-000390.
COMMENT: PRIMe compound in-house ID T0144
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$NAME: Narcissoside
CH$NAME: Isor-3-Glc-6''-Rha
CH$NAME: Isorhamnetin-3-Glucoside-6''-Rhamnoside
CH$NAME: Narcissin
CH$NAME: Isorhamnetin-3-rhamnoglucoside
CH$NAME: isorhamnetin-3-rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin glycoside
CH$FORMULA: C28H32O16
CH$EXACT_MASS: 624.548
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3
CH$LINK: CAS 604-80-8
CH$LINK: PUBCHEM CID:5481663
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-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 625.58

PK$SPLASH: splash10-014i-2009000000-69d947e7a11b9f607373
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0 20878.0 162
  84.0 4365.0 34
  85.0 29752.0 231
  129.0 7000.0 54
  315.0 5492.0 43
  316.0 43292.0 335
  317.0 128946.0 999
  318.0 14239.0 110
//

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