MassBank Record: BS001159



 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:49 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001159
RECORD_TITLE: 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:49 eV; [M-H]-
DATE: 2017.12.01 (2014.12.12)
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$NAME: 3-Glu-28-Glu Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C42H66O16 CH$EXACT_MASS: 826.4351 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O CH$IUPAC: InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24?,25?,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1 CH$LINK: INCHIKEY LFWLYNKBYSIXAH-UFPRFPELSA-N
AC$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 49 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0056 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 778.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 825.426 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0gw0-0900500000-44874b997fac7e520e6f PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 101.0239 885 885 102.0284 52 52 113.0242 381 381 114.0248 29 29 119.0349 331 331 120.0279 7 7 131.0331 20 20 143.0349 57 57 149.0453 61 61 161.0450 123 123 179.0556 224 224 393.3051 8 8 402.2803 8 8 439.3205 999 999 440.3218 286 286 441.3217 48 48 442.3261 14 14 456.9409 7 7 663.3806 11 11 825.4315 127 127 826.4284 83 83 827.4351 20 20 //

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