MassBank Record: TY000175



 Robinin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000175
RECORD_TITLE: Robinin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (2010.10.14, 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Robinin CH$NAME: 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Kaempferol 3-O-alpha-L-rhamnopyranosyl-(1-6)-beta-D-galactopyranosyl 7-O-alpha-L-rhamnopyranoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C33H40O19 CH$EXACT_MASS: 740.21638 CH$SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 CH$LINK: CAS 301-19-9 CH$LINK: INCHIKEY PEFASEPMJYRQBW-HKWQTAEVSA-N
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.868333 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 741.227500
PK$SPLASH: splash10-0006-0020320900-0940455a9b2d205c39de PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 222.789900 3432.000000 8 226.130100 3432.000000 8 287.058300 149984.000000 336 287.367700 3432.000000 8 287.579500 3432.000000 8 288.052300 23358.000000 52 289.064400 3432.000000 8 317.713000 3432.000000 8 342.857900 3432.000000 8 377.873800 3432.000000 8 386.138100 3432.000000 8 397.800700 3432.000000 8 416.943400 3432.000000 8 433.109200 208598.000000 468 433.749400 3432.000000 8 434.109800 46468.000000 104 435.111500 12972.000000 29 444.178700 3432.000000 8 508.901100 3432.000000 8 568.659300 3432.000000 8 595.155100 158621.000000 356 595.624100 3432.000000 8 596.163700 48024.000000 108 596.750500 3432.000000 8 597.173100 3432.000000 8 617.134600 43090.000000 97 618.137700 12972.000000 29 629.852600 3432.000000 8 633.112800 6574.000000 15 658.288600 3432.000000 8 672.243500 3432.000000 8 741.227500 445651.000000 999 741.463000 6574.000000 15 741.698500 9309.000000 21 742.222100 174096.000000 390 742.483900 3432.000000 8 742.772000 3432.000000 8 743.217300 43090.000000 97 744.213200 6574.000000 15 757.220400 9716.000000 22 763.208600 92341.000000 207 764.217800 26581.000000 60 765.201100 3432.000000 8 773.170200 3432.000000 8 779.167400 6574.000000 15 794.343100 3432.000000 8 849.884900 3432.000000 8 945.738900 3432.000000 8 1216.811500 3432.000000 8 1245.676100 3432.000000 8 1327.952100 3432.000000 8 1352.155000 3432.000000 8 1452.031900 3432.000000 8 1475.267900 3432.000000 8 1571.999900 3432.000000 8 1605.594100 3432.000000 8 1656.671200 6574.000000 15 1705.848300 3432.000000 8 //

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