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MassBank Record: MSBNK-RIKEN-PR100955

Isorhamnetin-3-Glucoside-4'-Glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-1]-

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

ACCESSION: MSBNK-RIKEN-PR100955
RECORD_TITLE: Isorhamnetin-3-Glucoside-4'-Glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-1]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.05.21)
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$NAME: Isorhamnetin-3-Glucoside-4'-Glucoside
CH$NAME: Isor-3-Glc-4'-Glc
CH$NAME: Isorhamnetin 3,4'-diglucoside
CH$NAME: Dactylin
CH$NAME: Dactilin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C28H32O17
CH$EXACT_MASS: 640.16395
CH$SMILES: c(c1)(c(C4=O)c(OC(=C4OC(O5)C(O)C(O)C(O)C5CO)c(c3)cc(OC)c(c3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
CH$LINK: CAS 28288-98-4
CH$LINK: KNAPSACK C00005561
CH$LINK: INCHIKEY VKVBSQRURLRCHO-QDYVESOYSA-N

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 639.1561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00xr-0039007000-9a83e3d9109d10da7c44
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  243.0271 21.49 86
  255.0282 18.36 73
  271.0252 42.92 172
  299.0206 68.73 275
  300.0261 66.5 266
  314.0442 79.12 316
  315.0506 193.7 774
  316.0539 25.87 103
  623.1612 249.9 999
  624.1628 61.51 246
//

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