ACCESSION: MSBNK-RIKEN-PR100912
RECORD_TITLE: Delphinidin-3-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Delphinidin-3-O-beta-glucopyranoside
CH$NAME: Dp 3-Glc
CH$NAME: Myrtillin
CH$NAME: Delphinidin-3-glucoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₂₁H₂₁O₁₂⁺
CH$EXACT_MASS: 465.10330
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
CH$LINK: CAS 6906-38-3
CH$LINK: CHEMSPIDER 391783
CH$LINK: KEGG C12138
CH$LINK: KNAPSACK C00006698
CH$LINK: PUBCHEM CID:443650
CH$LINK: INCHIKEY XENHPQQLDPAYIJ-PEVLUNPASA-O
CH$LINK: COMPTOX DTXSID70965258

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$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$FOCUSED_ION: DERIVATIVE_FORM C21H21O12.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 500.84
MS$FOCUSED_ION: PRECURSOR_M/Z 463.08767
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0w29-0139400000-820d95dd9b931186bf3c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  125.0252 34 160
  147.0079 19.35 91
  227.0337 19.28 91
  255.0306 23.22 109
  271.0269 39.74 187
  299.0197 28.84 136
  300.0284 212.2 999
  301.0357 98.8 465
  463.0877 157.5 741
//