MassBank Record: MSBNK-RIKEN-PR100456
ACCESSION: MSBNK-RIKEN-PR100456
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
CH$NAME: Que 3,4'-di-Glc
CH$NAME: Quercetin 3,4'-diglucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.14830
CH$SMILES: c(c5)(O)cc(c(c53)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(O3)c(c1)cc(c(OC(O2)C(C(C(C2CO)O)O)O)c1)O)=O)O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
CH$LINK: CAS
29125-80-2
CH$LINK: CHEMSPIDER
4478806
CH$LINK: KNAPSACK
C00005436
CH$LINK: PUBCHEM
CID:5320835
CH$LINK: INCHIKEY
RPVIQWDFJPYNJM-DEFKTLOSSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 627
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0009300000-42ff79403ee6b568178d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
85.0323 5.277 42
97.0321 3.705 30
99.5154 2.82 23
111.0187 1.276 10
127.0420 1.302 10
137.0301 2.23 18
145.0554 1.809 15
165.0235 1.669 13
229.0533 3.078 25
257.0523 1.643 13
302.9315 1.376 11
303.0576 124.1 999
304.0610 2.126 17
465.1148 47.17 380
466.1357 1.542 12
627.1702 4.059 33
//