MassBank Record: BS001114



 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR); 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: BS001114
RECORD_TITLE: 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2014.06.03)
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$NAME: 3-Glucuronyl-22-DDMP Soyasapogenol B (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C42H64O12 CH$EXACT_MASS: 760.4398 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(O)=O CH$IUPAC: InChI=1S/C42H64O12/c1-21-30(45)24(44)17-29(51-21)52-28-19-37(2,3)18-23-22-9-10-26-39(5)13-12-27(53-36-33(48)31(46)32(47)34(54-36)35(49)50)40(6,20-43)25(39)11-14-42(26,8)41(22,7)16-15-38(23,28)4/h9,23,25-29,31-34,36,43,45-48H,10-20H2,1-8H3,(H,49,50)/t23-,25?,26?,27-,28+,29+,31-,32-,33+,34-,36+,38+,39-,40+,41+,42+/m0/s1 CH$LINK: INCHIKEY JNXGVLRHSYOTKM-AIGSDHBOSA-N
AC$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 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1300.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0bt9-0000000900-18e86d85938f908e306a PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 128.0111 11 11 556.0019 17 17 631.3848 14 14 633.4012 15 15 731.4023 20 20 732.4055 10 10 747.3953 10 10 759.4368 999 999 760.4398 488 488 761.4417 147 147 762.4432 34 34 763.4365 14 14 775.4303 31 31 776.4318 16 16 791.4379 11 11 793.4413 16 16 811.4510 10 10 827.4241 43 43 828.4276 22 22 832.4528 11 11 859.3649 20 20 860.3680 12 12 877.3761 23 23 878.3800 14 14 895.4178 10 10 910.4408 23 23 911.4456 13 13 //

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