MassBank Record: BS001115



 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (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: BS001115
RECORD_TITLE: 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.06.03)
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$NAME: 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C48H74O17 CH$EXACT_MASS: 922.4926 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)C(O)=O CH$IUPAC: InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33+,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/m0/s1 CH$LINK: INCHIKEY OJLGASCOGOIOJR-OASJHIPRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1198.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000000009-6ad747e9cd66b13e9b07 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 128.0103 56 56 279.0099 22 22 430.0089 13 13 446.2233 16 16 446.7254 10 10 454.2206 20 20 454.7235 11 11 556.0021 41 41 793.4373 22 22 794.4402 12 12 795.4547 26 26 796.4556 13 13 823.4506 11 11 893.4528 40 40 894.4561 21 21 895.4592 11 11 909.4534 11 11 911.4659 16 16 912.4679 11 11 915.4640 11 11 915.9719 12 12 921.4874 999 999 922.4904 552 552 923.4926 187 187 924.4940 51 51 925.4874 23 23 926.4818 12 12 937.4804 40 40 938.4834 23 23 939.4853 12 12 955.4889 24 24 956.4946 14 14 957.4598 14 14 973.4946 15 15 989.4729 58 58 990.4759 34 34 991.4710 15 15 994.5027 19 19 995.4990 10 10 1021.4063 12 12 1039.4215 28 28 1040.4222 19 19 1041.4329 11 11 1050.4999 14 14 1051.4508 12 12 1057.4628 16 16 1058.4670 10 10 1067.5359 12 12 1072.4873 31 31 1073.4893 20 20 1074.4897 10 10 1140.4786 12 12 1223.4832 10 10 1383.2264 10 10 1383.7310 11 11 //

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