ACCESSION: MSBNK-RIKEN-PR100658
RECORD_TITLE: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Isorhamnetin-3-O-rutinoside
CH$NAME: Isor-3-Glc-6pp-Rha
CH$NAME: Narcissin
CH$NAME: Narcissoside
CH$NAME: Isorhamnetin-3-rhamnoglucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.16903
CH$SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
CH$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/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: CAS 604-80-8
CH$LINK: CHEMSPIDER 4587469
CH$LINK: KNAPSACK C00005548
CH$LINK: PUBCHEM CID:5481663
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-GEBJFKNCSA-N
CH$LINK: COMPTOX DTXSID00209157

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 623.16123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00xr-0059005000-3565c9d1511c8ab964f3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  243.0337 897.2 148
  255.0341 576.1 95
  271.0292 1511 250
  285.0461 393.4 65
  299.0244 2149 355
  300.0334 1901 314
  314.0482 2485 411
  315.0552 5233 866
  623.1613 6039 999
//