MassBank Record: BS001195



 3-GlcA-22-(Glc(1-4)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: BS001195
RECORD_TITLE: 3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2015.02.24)
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$NAME: 3-GlcA-22-(Glc(1-4)DDMP Soyasapogenol B (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C48H74O17 CH$EXACT_MASS: 922.4926 CH$SMILES: C1[C@@H]([C@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)C)C)[H])C)C)C)(C)CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)C(=O)O CH$IUPAC: InChI=1S/C48H74O17/c1-22-38(64-41-36(56)33(53)32(52)26(20-49)61-41)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(63-42-37(57)34(54)35(55)39(65-42)40(58)59)46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4/h9,24,26-37,39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,39-,41-,42+,44+,45-,46+,47+,48+/m0/s1 CH$LINK: INCHIKEY YJDAFFBQORMFHS-JGXZJSHWSA-N
AC$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 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1024.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0001000009-35abb3c5a88eeb5b1c41 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 921.4886 999 999 921.9919 277 277 922.4916 589 589 922.9933 69 69 923.4939 172 172 924.4948 41 41 949.3725 16 16 955.4819 22 22 955.9839 22 22 956.4849 14 14 989.4747 48 48 990.4761 28 28 991.4722 11 11 1021.4109 26 26 1022.4142 18 18 1023.4175 10 10 1039.4233 32 32 1040.4243 22 22 1057.4594 10 10 1382.7340 48 48 1383.2369 73 73 1383.7383 64 64 1384.2402 40 40 1384.7428 19 19 1394.2292 14 14 1394.7266 12 12 1433.2029 13 13 1433.7014 12 12 1843.9773 46 46 1844.4799 12 12 1844.9813 58 58 1845.4902 11 11 1845.9799 32 32 1846.9810 11 11 //

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