MassBank Record: PR020029



 Vitexin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure


ACCESSION: PR020029
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS
DATE: 2011.05.06 (Created 2007.08.31)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Apigenin 8-C-glucoside CH$NAME: Vitexin CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CH$NAME: apigenin 8-C-glucoside CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.10565 CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)ccc(O)c2)1 CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 CH$LINK: CAS 3681-93-4 CH$LINK: CHEBI 16954 CH$LINK: KEGG C01460 CH$LINK: NIKKAJI J14.961F CH$LINK: PUBCHEM SID:4637 CID:5280441
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 8.52 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 433 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 433.1232 3.325e3 999 434.1508 5.787e2 174 435.1342 1.421e2 43 436.0788 6.709e1 20 //