MassBank Record: BS001164



 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR); LC-ESI-QTOF; MS2; CE:57 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001164
RECORD_TITLE: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR); LC-ESI-QTOF; MS2; CE:57 eV; [M-H]-
DATE: 2017.12.01 (2014.12.12)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C51H80O21 CH$EXACT_MASS: 1028.5192 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)OC(=O)CC(O)=O)C)O)O)CO)O)O)C(O)=O CH$IUPAC: InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1 CH$LINK: INCHIKEY UPFQKOYQKKVLFU-NJYNVVEYSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 57 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.043 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1086 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1027.505 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0000000009-6482c10d8c5cb7203df1 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 99.008 14 14 99.044 1 1 101.023 19 19 112.017 2 2 113.024 22 22 114.029 1 1 119.034 5 5 131.034 3 3 139.005 2 2 143.032 3 3 145.051 7 7 157.011 1 1 157.015 6 6 161.046 3 3 205.071 17 17 247.082 20 20 286.022 1 1 286.184 1 1 287.704 1 1 289.093 13 13 409.348 1 1 437.344 2 2 455.349 3 3 457.371 8 8 597.380 2 2 615.389 18 18 616.393 5 5 733.449 2 2 879.508 13 13 880.510 8 8 923.502 7 7 941.509 23 23 942.508 6 6 965.509 6 6 983.522 999 999 984.525 541 541 984.657 1 1 985.528 162 162 986.531 25 25 1260.365 1 1 //

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