ACCESSION: MSBNK-RIKEN-PR040103
RECORD_TITLE: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$SPLASH: splash10-014i-0009000000-e09efd0a7cc87ad1ebf2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0393 422.2 22
  85.0210 917.4 48
  129.0518 390.3 20
  153.0173 323.7 17
  274.0465 344.3 18
  285.0385 427.9 22
  302.0414 1345 71
  317.0641 18870 999
  317.1533 984.5 52
  318.0691 697.9 36
  479.1181 2043 108
  625.1769 1648 87
//