MassBank Record: BS003868



 3-Ara-GlcUA Soyasapogenol B; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003868
RECORD_TITLE: 3-Ara-GlcUA Soyasapogenol B; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.07.25)
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$NAME: 3-Ara-GlcUA Soyasapogenol B CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C41H66O13 CH$EXACT_MASS: 766.4503 CH$SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O CH$IUPAC: InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21?,22-,23+,24?,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,37+,38-,39+,40+,41+/m0/s1 CH$LINK: INCHIKEY LASVNNIDKPXXMG-JOBDLQHVSA-N CH$LINK: PUBCHEM CID:10485315
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8445-1505.04 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1074.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0000000910-e82208ed71b4a3735258 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 487.3432 69 69 488.3470 24 24 666.0225 37 37 765.4457 999 999 766.4483 461 461 767.4474 136 136 768.4589 36 36 833.4337 108 108 834.4336 62 62 835.4385 20 20 883.3814 41 41 884.3900 20 20 895.4016 22 22 901.4091 37 37 902.4273 24 24 911.5096 29 29 969.4020 25 25 //

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