ACCESSION: MSBNK-RIKEN-PR040159
RECORD_TITLE: Callistephin; LC-ESI-QTOF; MS2; CE:30 V; [M-2H]-
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: pelargonidin-3-O-glucoside
CH$NAME: pelargonidin 3-O-beta-D-glucopyranoside
CH$NAME: Callistephin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₁O₁₀⁺
CH$EXACT_MASS: 433.11347
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
CH$LINK: CAS 18466-51-8
CH$LINK: KEGG C12137
CH$LINK: KNAPSACK C00006630
CH$LINK: PUBCHEM CID:443648
CH$LINK: INCHIKEY ABVCUBUIXWJYSE-GQUPQBGVSA-O
CH$LINK: COMPTOX DTXSID00939866

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 431.1
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0290000000-fd9fe1e8d736e15b51f5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  93.0854 28.35 42
  147.0255 236.5 352
  148.0105 77.97 116
  148.9886 39.49 58
  173.0700 25.32 37
  180.0581 23.29 34
  195.0812 23.29 34
  196.0155 43.54 64
  197.1303 43.54 64
  199.0545 62.78 93
  201.0804 22.28 33
  211.0657 29.37 43
  212.0015 23.29 34
  213.0769 43.08 64
  223.0463 50.63 75
  224.0804 106.7 158
  225.0457 55.27 82
  226.0758 33.42 49
  226.9655 25.32 37
  239.0534 68.89 102
  240.0555 93.62 139
  241.0496 156 232
  241.8633 34.43 51
  266.0880 21.27 31
  267.0363 80 119
  268.0484 670.5 999
  269.0506 434.7 647
  269.9276 108.4 161
  270.7969 31.39 46
  412.8314 31.39 46
//