MassBank Record: BS003408



 3-Rha-Ara-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: BS003408
RECORD_TITLE: 3-Rha-Ara-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$NAME: 3-Rha-Ara-GlcUA-Soyasapogenol B CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C47H76O17 CH$EXACT_MASS: 912.5083 CH$SMILES: C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O CH$IUPAC: InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/s1 CH$LINK: INCHIKEY IBZLICPLPYSFNZ-NKWBMYJBSA-N CH$LINK: PUBCHEM CID:134737391
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 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8394-1504.98 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1072.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 911.4591 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0010000009-8f2e196b9b1c150c96f8 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 113.0197 5 5 131.0271 4 4 143.0282 3 3 157.0052 3 3 163.0549 3 3 175.7070 2 2 205.0613 13 13 247.0676 6 6 262.0012 3 3 262.9191 3 3 262.9910 3 3 263.1171 3 3 263.6127 3 3 263.9332 3 3 264.2148 3 3 264.3081 3 3 264.4071 3 3 264.6395 3 3 264.6632 4 4 264.7210 3 3 265.1795 3 3 265.2202 3 3 265.3936 3 3 265.4456 3 3 265.6057 3 3 265.6877 3 3 265.7758 3 3 265.8707 4 4 265.9411 3 3 266.3273 4 4 266.4143 3 3 266.7727 3 3 266.8371 3 3 266.9291 3 3 267.0302 3 3 267.2493 4 4 267.4643 3 3 267.9254 4 4 268.0032 3 3 268.4171 3 3 268.4915 4 4 268.8284 3 3 269.2806 3 3 269.6016 3 3 270.2095 3 3 270.2938 3 3 270.4369 3 3 270.4887 4 4 457.3433 4 4 571.3729 2 2 615.3602 15 15 616.3693 3 3 703.4041 7 7 721.4170 3 3 849.4589 8 8 893.4421 18 18 894.4559 3 3 911.2216 3 3 911.3214 3 3 911.3499 6 6 911.4591 999 999 911.6513 5 5 911.6768 3 3 912.4588 192 192 913.4623 52 52 914.4642 9 9 //

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