MassBank Record: BS001107



 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001107
RECORD_TITLE: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS
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$NAME: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C54H84O21 CH$EXACT_MASS: 1068.5505 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)OC6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)C(=O)O CH$IUPAC: InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1 CH$LINK: INCHIKEY ONAAMCDHQSWPDU-NVXZJFILSA-N
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8456-1505.06 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 1143.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-9300000000-49f47f33e05720b482bf PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 128.0098 21 21 939.4911 23 23 1067.5453 999 999 1068.5475 632 632 1069.5507 233 233 1070.5497 64 64 1071.5426 22 22 1083.5406 37 37 1084.5359 27 27 1103.5262 22 22 1113.5499 338 338 1114.5526 216 216 1115.5549 84 84 1116.5557 27 27 1135.5328 53 53 1136.5331 36 36 1185.4851 26 26 1196.5607 40 40 1197.5570 27 27 //

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