ACCESSION: MSBNK-RIKEN-PR100460
RECORD_TITLE: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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$NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside)
CH$NAME: Dp 3-Rut
CH$NAME: Delphinidin 3-O-rutinoside
CH$NAME: tulipanin
CH$NAME: delphinidin-3-rutinoside
CH$NAME: delphinidin-3-(6-rhamnosylglucosuide)
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₂₇H₃₁O₁₆⁺
CH$EXACT_MASS: 611.16121
CH$SMILES: C(C5O)(O)C(C)OC(C5O)OCC(O1)C(C(C(C1Oc(c3)c([o+1]c(c4)c(c(O)cc4O)3)c(c2)cc(c(c2O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
CH$LINK: CAS 15674-58-5
CH$LINK: CHEMSPIDER 4590910
CH$LINK: KEGG C16315
CH$LINK: KNAPSACK C00006708
CH$LINK: PUBCHEM CID:5492231
CH$LINK: INCHIKEY PLKUTZNSKRWCCA-LTSKFBHWSA-O

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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$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$FOCUSED_ION: DERIVATIVE_FORM C27H31O16.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 646.98
MS$FOCUSED_ION: PRECURSOR_M/Z 611.16118
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0009002000-ac2c38f3faa572f1dd75
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  229.0499 21.13 15
  257.0450 29.67 21
  303.0501 1405 999
  304.0557 19.19 14
  465.1014 20.03 14
  611.1612 359.7 256
//