ACCESSION: PR100672
RECORD_TITLE: Callistephin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2011.05.06 (Created 2009.09.10)
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$NAME: Callistephin
CH$NAME: Pelg-Glc
CH$NAME: Pelargonidin-3-O-glucoside
CH$NAME: pelargonidin 3-O-beta-d-glucopyranoside
CH$NAME: 3-(Glucosyloxy)-4',5,7-trihydroxyflavylium
CH$COMPOUND_CLASS: Anthocyanidin
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$LINK: CAS 47684-27-5
CH$LINK: CHEMSPIDER 391782
CH$LINK: KEGG C12137
CH$LINK: KNAPSACK C00006630
CH$LINK: PUBCHEM CID:443648
AC$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: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 431.09784
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  147.0082 199.5 195
  148.0172 86.7 85
  195.0465 74.45 73
  196.0528 53.39 52
  211.0396 69.29 68
  224.0474 102 100
  239.0361 104.8 102
  240.0440 77.13 75
  241.0509 96.49 94
  268.0385 691.2 674
  269.0459 1024 999
  431.0978 451.1 440
