MassBank Record: BS001157



 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001157
RECORD_TITLE: 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$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 778.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0020000090-8b7e0f2e58495ccc7c58 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 825.4294 999 999 825.9311 265 265 826.4324 480 480 826.9338 53 53 827.4341 131 131 828.4373 24 24 859.4222 23 23 859.9211 22 22 860.4233 13 13 893.4144 64 64 894.4160 29 29 895.4195 11 11 925.3511 42 42 926.3572 24 24 927.3572 10 10 941.4573 33 33 941.9584 35 35 942.4618 28 28 942.9630 17 17 948.4478 10 10 1037.4882 40 40 1037.9915 46 46 1038.4922 31 31 1038.9929 13 13 1057.4858 57 57 1058.4879 37 37 1238.6448 78 78 1239.1465 110 110 1239.6483 85 85 1240.1504 47 47 1240.6462 22 22 1249.5475 66 66 1250.1361 15 15 1250.5483 44 44 1250.6354 11 11 1251.5507 18 18 1354.6731 20 20 1355.1730 29 29 1355.6780 26 26 1356.1838 21 21 1356.6826 10 10 1450.7039 15 15 1451.2032 24 24 1451.7089 21 21 1452.2111 13 13 //

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