MassBank Record: PR020071



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


ACCESSION: PR020071
RECORD_TITLE: Marein; LC-ESI-QTOF; MS
DATE: 2011.05.06 (Created 2007.08.31)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Okanin-4'-O-glucoside CH$NAME: Marein CH$NAME: okanin-4'-O-glucoside CH$NAME: (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]prop-2-en-1-one CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H22O11 CH$EXACT_MASS: 450.11621 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c(O)c(O)c(c3)C(=O)C=Cc(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 CH$LINK: CAS 535-96-6 CH$LINK: NIKKAJI J107.415F CH$LINK: PUBCHEM CID:6441269
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 9.47 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 451/289 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 259.0854 2.256e1 11 287.0793 9.444e1 46 288.0508 4.371e1 21 289.0839 1.411e3 692 290.0932 2.283e2 112 291.0336 4.997e1 25 303.0849 1.939e1 10 449.1339 2.161e1 11 451.1389 2.037e3 999 452.1554 4.170e2 205 453.1447 8.124e1 40 454.0635 4.386e1 22 //