MassBank Record: BS003412



 3-Glc-Gal-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003412
RECORD_TITLE: 3-Glc-Gal-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.08.07)
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$NAME: 3-Glc-Gal-GlcUA-Soyasapogenol B CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C48H78O19 CH$EXACT_MASS: 958.5137 CH$SMILES: C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)CO)O)O)C(=O)O CH$IUPAC: InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,40+,41+,42?,44+,45-,46+,47+,48+/m0/s1 CH$LINK: INCHIKEY WFRQIKSNAYYUJZ-BOZPSLMNSA-N CH$LINK: PUBCHEM CID:134775651
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8459-1505.07 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1014.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 957.5214 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000000009-d697103f5c2a096c651f PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 271.6497 31 31 957.5214 999 999 958.5185 171 171 959.5242 69 69 //

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