MassBank Record: BS001118



 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS2; CE:53 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001118
RECORD_TITLE: 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS2; CE:53 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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 53 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 9.6862 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8462-1505.06 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$FOCUSED_ION: PRECURSOR_M/Z 921.4919 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000000009-4091f6df88997892b926 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 99.0100 34 34 101.0251 37 37 113.0250 50 50 119.0352 36 36 157.0154 29 29 741.4218 24 24 821.4692 19 19 921.4919 999 999 922.4941 519 519 923.4956 150 150 924.4849 28 28 //

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