MassBank Record: MSBNK-RIKEN-PR101025
ACCESSION: MSBNK-RIKEN-PR101025
RECORD_TITLE: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Kaempferol-3-O-glucoside
CH$NAME: Kaem-3-Glc
CH$NAME: Astragalin
CH$NAME: Astragaline
CH$NAME: Kaempferol-3-beta-D-glucopyranoside
CH$NAME: 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.10056
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS
480-10-4
CH$LINK: CHEMSPIDER
4445311
CH$LINK: KEGG
C12249
CH$LINK: KNAPSACK
C00005138
CH$LINK: PUBCHEM
CID:5282102
CH$LINK: INCHIKEY
JPUKWEQWGBDDQB-QSOFNFLRSA-N
AC$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: 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$FOCUSED_ION: PRECURSOR_M/Z 449.10838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1190000000-c55885f7fdc29c96d411
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
69.0354 163 19
85.0293 692.6 81
97.0291 241.6 28
121.0285 297.7 35
127.0394 180.7 21
145.0505 171.7 20
153.0183 508.6 59
165.0183 277.2 32
213.0548 170.1 20
258.0531 131.6 15
287.0532 8566 999
288.0579 318.7 37
449.1084 153.5 18
//