MassBank Record: BS001130



 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR); LC-ESI-QTOF; MS2; CE:52 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001130
RECORD_TITLE: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR); LC-ESI-QTOF; MS2; CE:52 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$NAME: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR) CH$NAME: 3-Rha-Gal-GluA-Soyasaponenol E CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C48H76O18 CH$EXACT_MASS: 940.5032 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(C(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)O)C)O)O)CO)O)O)C(=O)O CH$IUPAC: InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 CH$LINK: INCHIKEY CROUPKILZUPLQA-SXXIBTJASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 52 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.039 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 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 1123.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 939.496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000l-0000000009-5bc38bbb0b76a7df2cca PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 99.009 19 19 101.024 23 23 103.040 3 3 111.008 3 3 112.984 3 3 113.024 26 26 119.032 6 6 131.033 11 11 139.003 11 11 143.036 9 9 143.041 4 4 157.012 5 5 161.046 4 4 163.060 18 18 205.073 13 13 221.064 4 4 239.057 3 3 247.071 3 3 247.086 7 7 391.305 3 3 392.295 3 3 407.335 21 21 408.348 5 5 435.317 4 4 453.326 4 4 455.354 18 18 456.363 10 10 465.128 3 3 520.446 3 3 532.787 3 3 547.733 3 3 613.371 19 19 614.382 4 4 615.382 3 3 731.439 4 4 877.488 3 3 921.481 12 12 921.507 10 10 922.482 4 4 923.497 4 4 939.441 12 12 939.494 999 999 940.399 5 5 940.497 477 477 941.501 142 142 942.508 30 30 943.520 4 4 1201.246 3 3 1278.415 3 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)