MassBank Record: BS001186



 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:75 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001186
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:75 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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C69H110O37 CH$EXACT_MASS: 1530.673 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CH$IUPAC: InChI=1S/C69H110O37/c1-24-49(100-55-45(86)36(77)28(74)21-93-55)50(101-56-46(87)37(78)29(75)22-94-56)48(89)58(96-24)102-51-38(79)30(76)23-95-59(51)106-63(92)69-14-12-64(2,3)16-26(69)25-8-9-34-65(4)17-27(73)54(68(7,62(90)91)35(65)10-11-67(34,6)66(25,5)13-15-69)105-61-53(44(85)41(82)33(20-72)99-61)104-60-52(43(84)40(81)32(19-71)98-60)103-57-47(88)42(83)39(80)31(18-70)97-57/h8,24,26-61,70-89H,9-23H2,1-7H3,(H,90,91)/t24-,26-,27-,28+,29-,30-,31+,32+,33+,34?,35?,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67+,68-,69-/m0/s1 CH$LINK: INCHIKEY OMLTZGGUOLBXJO-WLPKCRDHSA-N CH$LINK: PUBCHEM CID:134740410
AC$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 75 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 15 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021 AC$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 761.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1529.655 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-003r-0112890000-cb05c56a3a77acb4fcec PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 99.0009 30 30 101.0171 34 34 113.0271 78 78 119.0343 48 48 131.0342 43 43 149.0394 22 22 161.0373 91 91 179.0533 42 42 221.0594 422 422 263.0711 78 78 337.1163 62 62 355.5921 23 23 383.1243 424 424 384.1317 73 73 418.1847 20 20 420.7868 23 23 422.4572 24 24 422.9387 22 22 423.3590 21 21 423.5483 27 27 423.7329 24 24 423.9649 22 22 424.4552 20 20 424.6919 23 23 425.8752 25 25 426.3631 23 23 426.6684 35 35 426.8783 21 21 427.0318 21 21 427.1910 31 31 427.2440 28 28 427.2945 30 30 427.3496 20 20 427.9565 32 32 428.0179 22 22 428.4064 20 20 428.4539 32 32 428.5001 36 36 428.5784 24 24 428.9841 21 21 429.3567 24 24 429.5445 23 23 429.6086 29 29 429.7484 30 30 430.2293 22 22 430.2558 26 26 430.4520 25 25 430.8246 38 38 432.7626 24 24 432.9011 29 29 433.0309 20 20 433.4225 20 20 434.0323 24 24 434.7307 27 27 435.0119 20 20 435.1938 21 21 435.9703 24 24 437.0907 24 24 437.1631 28 28 437.4832 25 25 437.7044 25 25 438.6866 26 26 439.0200 22 22 439.3252 491 491 439.4160 27 27 439.6016 26 26 439.6848 20 20 440.3287 137 137 441.3332 56 56 441.3871 22 22 444.1364 23 23 445.6151 23 23 446.7408 26 26 447.0826 27 27 448.1784 22 22 450.2566 23 23 450.8257 31 31 452.4608 26 26 455.4772 24 24 469.1617 32 32 1529.6545 999 999 1529.8591 45 45 1530.6560 821 821 1530.8505 30 30 1531.6436 323 323 1532.6617 92 92 1533.6140 20 20 1641.2397 20 20 1794.0555 19 19 //

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