MassBank Record: BS003415



 3-Glc-Gal-GlcUA-Soyasapogenol B; 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: BS003415
RECORD_TITLE: 3-Glc-Gal-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.12)
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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8793-2005.24 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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-1000000009-192eaa910b1a8c271730 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 112.9873 11 11 128.0096 16 16 957.5091 999 999 958.5128 487 487 959.5167 132 132 960.5146 28 28 1003.5127 43 43 1004.5212 19 19 1025.4950 104 104 1026.4978 56 56 1027.4973 16 16 1075.4413 21 21 1076.4427 17 17 1093.4812 25 25 1094.4878 16 16 1161.4707 17 17 1229.4550 12 12 //

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