ACCESSION: MSBNK-RIKEN-PR100674
RECORD_TITLE: Peltatoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$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$SPLASH: splash10-0udj-0159070000-5932aa9f3d3c05c23339
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107.0159 68.56 12
  121.0314 63.87 11
  151.0051 552.2 93
  163.0054 99.15 17
  179.0008 335.3 56
  211.0429 59.94 10
  226.0285 63.33 11
  227.0388 109.7 18
  243.0331 410.7 69
  254.0257 121.1 20
  255.0331 1167 196
  271.0275 2254 379
  272.0367 117.6 20
  273.0445 72.21 12
  283.0284 71.88 12
  299.0250 90.98 15
  300.0302 4926 829
  300.4638 82.47 14
  301.0395 2486 418
  343.0499 87.26 15
  595.1299 5939 999
  595.5206 65.76 11
  595.7397 109.3 18
  596.1514 87.35 15
//