ACCESSION: MSBNK-RIKEN-PR040157
RECORD_TITLE: Callistephin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 431.1
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0290200000-e03b57d8b34b084fddf3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  119.0130 176.8 25
  120.0207 171.5 25
  147.0086 1206 176
  148.0155 491.1 71
  167.0499 221 32
  171.0447 204.5 29
  180.0579 145.6 21
  183.0443 169.9 24
  195.0442 434.9 63
  196.0517 284.4 41
  199.0400 262.7 38
  211.0396 407.3 59
  213.0547 285.8 41
  223.0391 298.2 43
  224.0469 479.3 69
  225.0545 186 27
  239.0341 612.1 89
  240.0414 407.3 59
  241.0489 486.4 71
  267.0282 230.9 33
  268.0369 4135 603
  269.0446 6841 999
  270.0485 541.3 79
  431.0978 3571 521
  432.1011 407.5 59
//