MassBank Record: BS001199



 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001199
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.11.13)
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$NAME: 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C44H68O17 CH$EXACT_MASS: 868.4457 CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O CH$IUPAC: InChI=1S/C44H68O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,22-27,30-37,45-48,52-55H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1 CH$LINK: INCHIKEY GCLVKIXOISSSOM-HUSOEYKKSA-N
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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 789.42 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-1000000292-4a75b2b5a37d116221f3 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 558.2698 35 35 558.7661 15 15 666.0223 11 11 711.2783 223 223 712.2820 108 108 713.2842 32 32 733.2615 25 25 734.2522 2 2 795.3426 1 1 795.4526 17 17 826.4289 23 23 867.3499 3 3 867.4379 999 999 867.5339 7 7 867.9446 14 14 868.4406 491 491 868.9371 2 2 869.1199 1 1 869.4440 149 149 870.4470 40 40 890.4366 13 13 933.3365 2 2 933.4130 115 115 934.4089 61 61 934.4757 9 9 934.9730 14 14 935.4100 2 2 957.5063 63 63 958.5067 28 28 969.4669 36 36 970.4697 20 20 971.4760 12 12 987.4308 1 1 987.4819 17 17 988.4794 12 12 995.3810 24 24 996.3796 2 2 1001.3547 3 3 1001.3995 27 27 1002.3956 4 4 1003.5104 141 141 1004.5128 82 82 1005.5150 28 28 1011.3525 23 23 1012.3499 1 1 1071.4874 27 27 1072.4979 9 9 1149.5614 14 14 1150.5623 16 16 1367.6104 34 34 1368.6144 26 26 //

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