MassBank Record: BS001108



 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS2; CE:58 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001108
RECORD_TITLE: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS2; CE:58 eV; [M-H]-
DATE: 2017.12.01 (2014.11.20)
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 MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 58 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8521-2005.3 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1143.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1067.544 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-9000000000-1be3218c8a13908c709c PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 1067.540 999 999 1068.547 561 561 1069.553 190 190 //

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