ACCESSION: MSBNK-RIKEN-PR040158
RECORD_TITLE: Callistephin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H+H2O]-
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0290200000-4c186f0d363073d094b1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  93.0330 39.96 21
  119.0130 57.77 30
  120.0208 42.57 22
  147.0085 333.1 177
  148.0158 155.7 82
  167.0495 69.96 37
  171.0441 54.25 28
  183.0449 60.91 32
  195.0455 128.4 68
  196.0530 68.2 36
  197.0599 39.83 21
  199.0393 69.19 36
  211.0392 119.4 63
  212.0468 39.05 20
  213.0542 76.92 40
  223.0401 83.23 44
  224.0471 137.8 73
  225.0523 52.46 27
  239.0348 174.1 92
  240.0420 113.5 60
  241.0492 131.5 69
  267.0299 66.25 35
  268.0370 1153 613
  269.0445 1877 999
  270.0488 133.4 70
  431.0978 1008 536
  432.1028 105 55
//