MassBank Record: BS003413



 3-Glc-Gal-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003413
RECORD_TITLE: 3-Glc-Gal-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8458-1505.07 AC$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 957.526 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000000009-6921718b4dc0a5c292f2 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 221.0667 28 28 263.0827 30 30 597.3940 16 16 615.4045 21 21 895.5238 18 18 939.5112 42 42 939.5490 16 16 957.5260 999 999 957.6309 18 18 958.5259 195 195 959.5276 51 51 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)