MassBank Record: BS001145



 3-Glu-28-Glu-Bayogenin (NMR); 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: BS001145
RECORD_TITLE: 3-Glu-28-Glu-Bayogenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.12.10)
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$NAME: 3-Glu-28-Glu-Bayogenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C42H68O15 CH$EXACT_MASS: 812.4558 CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O CH$IUPAC: InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23+,24+,25?,26?,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 CH$LINK: INCHIKEY ZUILGDNVKPMVIA-YRTOFAGUSA-N
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 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$CHROMATOGRAPHY: RETENTION_TIME 763.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000000091-7ad535ab297a9513965d PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 112.9852 8 8 116.9277 8 8 174.9560 8 8 242.9419 4 4 297.0762 16 16 556.0020 107 107 557.0048 13 13 649.3952 36 36 650.3982 14 14 666.0149 8 8 730.4244 6 6 730.9248 3 3 753.4261 5 5 753.9283 6 6 811.4488 42 42 811.9494 23 23 812.4522 18 18 812.9540 2 2 818.4372 6 6 818.9388 3 3 819.4407 2 2 825.4259 15 15 826.4249 5 5 834.4504 33 33 834.9536 31 31 835.4537 18 18 835.9583 5 5 847.4216 28 28 848.4246 13 13 849.4243 12 12 857.4537 999 999 857.9538 7 7 858.4567 497 497 859.4581 156 156 860.4617 36 36 861.4642 3 3 874.4374 13 13 899.4488 3 3 901.4746 8 8 925.4384 104 104 926.4410 52 52 927.4443 18 18 929.3818 56 56 930.3851 34 34 931.3882 14 14 940.4590 3 3 956.3677 3 3 958.4731 2 2 985.4639 7 7 987.4039 8 8 987.4734 11 11 993.4198 15 15 994.4227 2 2 1015.5118 3 3 1059.5000 23 23 1060.5000 14 14 1061.4991 3 3 1109.5237 3 3 1110.5287 3 3 1217.6736 13 13 1218.1738 15 15 1218.6760 12 12 1219.1827 3 3 1241.1747 3 3 //

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