ACCESSION: MSBNK-RIKEN-PR100951
RECORD_TITLE: Isorhamnetin-3-Galactoside-6''-Rhamnoside; 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$NAME: Isorhamnetin-3-Galactoside-6''-Rhamnoside
CH$NAME: Isor-3-Gal-6''-Rha
CH$NAME: Isorhamnetin-3-Galactoside-6-Rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.16903
CH$SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: CAS 107740-46-5
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-ZLADREHTSA-N
CH$LINK: COMPTOX DTXSID70148226

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$FOCUSED_ION: PRECURSOR_M/Z 623.16121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0068009000-ec9fb586cc5afdc3fa20
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  243.0309 786.5 122
  255.0315 398.1 62
  271.0265 1233 192
  285.0426 395.7 62
  299.0215 2669 415
  300.0293 1278 199
  314.0447 3323 517
  315.0528 2934 457
  316.0588 352.2 55
  623.1612 6418 999
  624.1730 1733 270
//