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MassBank Record: PR040048

Pelargonin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040048
RECORD_TITLE: Pelargonin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: pelargonidin-3,5-di-O-glucoside
CH$NAME: Pelargonin
CH$NAME: (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxym
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C27H31O15+
CH$EXACT_MASS: 595.16630
CH$SMILES: O(C5CO)C(C(C(C5O)O)O)Oc(c4)c(c1)c(cc4O)[o+1]c(c(c3)ccc(O)c3)c(OC(O2)C(C(C(C2CO)O)O)O)1
CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
CH$LINK: CAS 17334-58-6
CH$LINK: KEGG C08725
CH$LINK: KNAPSACK C00002387
CH$LINK: PUBCHEM CID:441772
CH$LINK: INCHIKEY SLCKJKWFULXZBD-ZOTFFYTFSA-O

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 595.2
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00di-0090120000-69516be978050ffddfe3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.0252 330 9
  271.0595 33290 999
  271.1423 1839 55
  271.4360 200 6
  271.6135 208 6
  272.0638 1453 43
  433.1123 5635 169
  434.1151 258 7
  595.1663 9854 295
  595.2839 233 6
  596.1709 635 19
//

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