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MassBank Record: MSBNK-RIKEN-PR100920

Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-

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

ACCESSION: MSBNK-RIKEN-PR100920
RECORD_TITLE: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 609.14558
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0udi-0009000000-06dd4eb8d0b165f1f55f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  125.0246 119.7 107
  299.0199 40.14 36
  300.0286 1113 999
  301.0364 362.8 326
  315.0518 63.73 57
  609.1456 48.55 44
//

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