ACCESSION: MSBNK-RIKEN-PR100675
RECORD_TITLE: Peltatoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
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$NAME: Peltatoside
CH$NAME: Quer-3-Ara-Glc
CH$NAME: quercetin-3-O-arabinoglucoside
CH$NAME: 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$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$LINK: CHEMSPIDER 4588367
CH$LINK: PUBCHEM CID:5484066
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 NEGATIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 595.12993
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0009000000-392bb667d14fa56af5f3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  151.0038 557.7 52
  178.9984 538.4 51
  255.0304 419.1 39
  271.0256 734.7 69
  300.0273 10640 999
  300.3040 130.1 12
  300.4604 263.3 25
  301.0369 5719 537
  343.0470 193.5 18
  595.1299 1227 115
//