MassBank Record: PR020085



 Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020085
RECORD_TITLE: Vitexin-2''-O-rhamnoside; LC-ESI-QTOF; MS
DATE: 2016.01.19 (2007.08.31, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Vitexin-2''-O-rhamnoside CH$NAME: Vitexin 2''-rhamnoside CH$NAME: Vitexin 2''-O-beta-L-rhamnoside CH$NAME: 2''-O-Rhamnosylvitexin CH$NAME: 8-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H30O14 CH$EXACT_MASS: 578.16356 CH$SMILES: [C@H](O1)([C@@H]([C@H]([C@H]([C@@H]1O[C@H]([C@H]5O)[C@@H](O[C@@H]([C@H]5O)CO)c(c2O)c(O3)c(C(C=C(c(c4)ccc(O)c4)3)=O)c(c2)O)O)O)O)C CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 CH$LINK: CAS 64820-99-1 CH$LINK: KEGG C12628 CH$LINK: PUBCHEM SID:583018 CID:5282151 CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.56 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 579 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-004i-0000090000-72261955d2db74eb2808 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 229.0462 1.018e1 10 565.1707 4.848e1 47 566.1918 2.863e1 28 567.2954 1.441e1 14 578.2604 1.573e1 15 579.1821 1.036e3 999 580.2024 2.812e2 271 581.1828 5.835e1 56 582.1497 1.778e1 17 1157.3512 1.746e1 17 //