MassBank Record: BS001150



 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001150
RECORD_TITLE: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS
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$NAME: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C48H78O20 CH$EXACT_MASS: 974.5086 CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)CO)O CH$IUPAC: InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27?,28?,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1 CH$LINK: INCHIKEY MWAZVBLWMOGSFL-IRLZNWNJSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$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 743.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-9000200007-91ba309047de3411bf7f PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 509.2493 13 13 811.4465 85 85 812.4495 33 33 813.4542 13 13 892.4681 18 18 892.9758 19 19 893.4801 12 12 973.5031 590 590 974.0048 291 291 974.5061 406 406 975.0071 77 77 975.5095 100 100 976.0072 10 10 976.5065 21 21 979.4867 14 14 979.9867 13 13 991.4889 12 12 991.9897 14 14 996.5053 153 153 997.0073 177 177 997.5082 102 102 998.0079 49 49 998.5058 19 19 1007.4994 14 14 1007.9928 18 18 1008.4960 12 12 1009.4794 24 24 1010.4803 15 15 1011.4785 11 11 1015.5103 10 10 1016.5079 20 20 1017.0065 11 11 1017.5080 11 11 1019.5077 999 999 1020.5103 551 551 1021.5131 228 228 1022.5135 61 61 1023.5095 14 14 1030.4999 34 34 1030.9999 30 30 1031.5049 21 21 1032.0054 11 11 1032.4780 22 22 1032.9701 26 26 1033.4753 17 17 1063.5282 16 16 1087.4926 112 112 1088.4934 64 64 1089.5017 25 25 1091.4352 110 110 1092.4392 72 72 1093.4398 30 30 1117.5377 13 13 1149.4590 17 17 1155.4790 15 15 1159.4221 11 11 1163.5455 38 38 1164.5568 22 22 1460.7578 106 106 1461.2587 160 160 1461.7612 139 139 1462.2623 91 91 1462.7664 46 46 1463.2579 16 16 1467.2404 13 13 1467.7411 11 11 1484.2532 10 10 1494.7416 21 21 1495.2506 32 32 1495.7426 21 21 1496.2477 13 13 //

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