MassBank Record: BS001120



 3-(Galactosyl(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: BS001120
RECORD_TITLE: 3-(Galactosyl(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$NAME: 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR) CH$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$LINK: INCHIKEY OJLGASCOGOIOJR-QRWYWMMOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1189.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000000009-b993d47436754f3c4c46 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 128.0103 44 44 279.0096 17 17 430.0090 10 10 446.2243 15 15 454.2219 15 15 556.0021 35 35 793.4368 23 23 794.4420 13 13 795.4512 24 24 796.4576 13 13 893.4551 32 32 894.4559 19 19 909.4458 10 10 911.4611 14 14 915.4683 13 13 915.9681 12 12 916.4757 12 12 921.4875 999 999 922.4910 554 554 923.4928 190 190 924.4949 51 51 925.4882 21 21 926.4828 14 14 937.4819 41 41 938.4835 26 26 939.4872 13 13 953.4725 11 11 955.4887 25 25 956.4941 15 15 957.4629 14 14 973.4955 15 15 974.5014 11 11 989.4734 56 56 990.4778 33 33 991.4769 15 15 994.5000 22 22 995.5038 15 15 1021.4127 13 13 1039.4203 25 25 1040.4260 16 16 1041.4286 12 12 1050.5052 12 12 1051.4415 13 13 1057.4595 16 16 1058.4670 12 12 1067.5378 14 14 1072.4843 30 30 1073.4907 20 20 1074.4872 9 9 1140.4729 11 11 1223.4818 10 10 //

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