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MassBank Record: PR040170

Peltatoside; LC-ESI-QTOF; MS2; CE:30 V; [M+Na]+

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

ACCESSION: PR040170
RECORD_TITLE: Peltatoside; LC-ESI-QTOF; MS2; CE:30 V; [M+Na]+
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: quercetin-3-O-arabinoglucoside
CH$NAME: Peltatoside
CH$NAME: Quer_3_Ara
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C26H28O16
CH$EXACT_MASS: 596.13773
CH$SMILES: c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
CH$LINK: CAS 23284-18-6
CH$LINK: PUBCHEM CID:5484066 SID:666827
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-KSPKLRDJSA-N
CH$LINK: COMPTOX DTXSID90945976

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 619.1
MS$FOCUSED_ION: ION_TYPE [M+Na]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0009008000-1508f8673f8b9e0c8f1a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  229.0683 290.5 54
  317.0834 5277 995
  317.1766 821.5 154
  318.0853 139.6 26
  324.0227 219.4 41
  325.0310 236.8 44
  487.0843 176.8 33
  619.1275 5295 999
  619.2540 487.4 91
  620.1286 234.5 44
//

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