MassBank Record: MSBNK-RIKEN-PR101007
ACCESSION: MSBNK-RIKEN-PR101007
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnoside; 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$NAME: Kaempferol-3-O-alpha-L-rhamnoside
CH$NAME: Kaempferol-3-Rhamnoside
CH$NAME: Kaem-3-Rha
CH$NAME: Afzelin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.10565
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS
482-39-3
CH$LINK: CHEMSPIDER
4475671
CH$LINK: KNAPSACK
C00005140
CH$LINK: PUBCHEM
CID:5316673
CH$LINK: INCHIKEY
SOSLMHZOJATCCP-AEIZVZFYSA-N
CH$LINK: COMPTOX
DTXSID50197459
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.11346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-3290000000-7d615fd1dba1bd8b9e3b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0360 41.92 6
68.9985 50.82 7
71.0507 1349 189
73.0298 37.13 5
75.0456 39.62 6
83.0490 37.57 5
85.0287 1769 248
87.0445 96.7 14
111.0072 55.41 8
115.0387 336.7 47
121.0281 228.8 32
129.0539 638.9 90
133.0264 42.24 6
137.0229 72.7 10
147.0593 115.8 16
153.0173 388 54
157.0648 59.93 8
165.0172 208.2 29
185.0594 48.57 7
213.0533 131.1 18
231.0639 51.96 7
241.0486 68.01 10
258.0519 98.09 14
286.1262 48.34 7
286.9723 43.73 6
287.0511 7123 999
288.0575 223.7 31
433.1135 69.72 10
//