ACCESSION: MSBNK-RIKEN-PR040101
RECORD_TITLE: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2008.01.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isorhamnetin-3-O-rutinoside
CH$NAME: Narcissin
CH$NAME: Isor_3_Glc_6pp_Rha
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$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 56384-79-3 31228-20-3
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 625.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0009000000-ef0b892b0615ecb7dea2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0403 300.9 22
  85.0221 723.1 54
  129.0540 269 20
  317.0686 13290 999
  317.1623 1529 114
  318.0727 603.1 45
//