MassBank Record: PR040105



 Robinin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040105
RECORD_TITLE: Robinin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2008.01.09, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: kaempferol-3-O-robinoside-7-O-rhamnoside CH$NAME: Robinin CH$NAME: Kaem_3_Rob__7_Rha CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$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$LINK: KEGG C10178 CH$LINK: PUBCHEM CID:5281693 SID:12364 CH$LINK: INCHIKEY PEFASEPMJYRQBW-HKWQTAEVSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 739.2 MS$FOCUSED_ION: ION_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000l-0070080900-3368d03d1963ceaefb01 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 151.0033 161.4 10 227.0339 273.7 18 255.0290 1004 66 283.0237 4043 269 284.0316 4380 292 285.0395 3556 237 327.0504 227.9 15 430.0904 1246 83 431.0985 235.5 15 593.1511 13490 899 594.1566 881.9 58 739.2086 14980 999 740.2128 772.9 51 //