MassBank Record: BS003409



 3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003409
RECORD_TITLE: 3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.12)
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$NAME: 3-Rha-Ara-GlcUA-Soyasapogenol B CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C47H76O17 CH$EXACT_MASS: 912.5083 CH$SMILES: C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O CH$IUPAC: InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/s1 CH$LINK: INCHIKEY IBZLICPLPYSFNZ-NKWBMYJBSA-N CH$LINK: PUBCHEM CID:134737391
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8797-2005.25 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 1072.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0000000009-654b00119b192ad99f90 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 795.4560 55 55 796.4564 23 23 911.5051 999 999 912.5084 471 471 913.5118 129 129 914.5159 23 23 957.5124 163 163 958.5159 77 77 959.5184 20 20 979.4966 69 69 980.5000 32 32 981.4982 10 10 1029.4434 19 19 1047.4814 14 14 1367.7645 13 13 1368.2668 19 19 1368.7649 16 16 1824.0352 19 19 1825.0358 27 27 1826.0411 12 12 //

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