MassBank Record: BS001190



 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:71 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001190
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:71 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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C64H102O33 CH$EXACT_MASS: 1398.63 CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O CH$IUPAC: InChI=1S/C64H102O33/c1-23-46(92-51-43(80)34(71)27(69)21-86-51)42(79)45(82)52(88-23)93-47-35(72)28(70)22-87-54(47)97-58(85)64-14-12-59(2,3)16-25(64)24-8-9-32-60(4)17-26(68)50(63(7,57(83)84)33(60)10-11-62(32,6)61(24,5)13-15-64)96-56-49(41(78)38(75)31(20-67)91-56)95-55-48(40(77)37(74)30(19-66)90-55)94-53-44(81)39(76)36(73)29(18-65)89-53/h8,23,25-56,65-82H,9-22H2,1-7H3,(H,83,84)/t23-,25-,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-,60+,61+,62+,63-,64-/m0/s1 CH$LINK: INCHIKEY BAMZIPMKRIZGEQ-RVVSSWROSA-N CH$LINK: PUBCHEM CID:134720214
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 71 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 13.9762 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024 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$CHROMATOGRAPHY: RETENTION_TIME 768.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1397.588 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0109100000-00d9315dc0ed2ef69794 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 101.018 64 64 113.028 89 89 119.037 32 32 131.034 79 79 143.027 16 16 161.040 115 115 175.017 22 22 179.047 43 43 221.059 292 292 263.073 61 61 341.106 18 18 383.121 478 478 384.120 75 75 388.252 15 15 388.453 17 17 388.695 17 17 389.639 20 20 390.137 20 20 390.658 15 15 390.760 17 17 390.907 19 19 391.048 19 19 391.386 17 17 391.556 16 16 392.138 18 18 392.195 16 16 392.267 18 18 392.373 28 28 392.506 21 21 392.790 15 15 393.304 16 16 393.486 15 15 393.505 18 18 393.579 15 15 393.712 19 19 393.980 17 17 394.006 17 17 394.346 30 30 394.422 28 28 394.902 18 18 394.926 23 23 395.111 20 20 395.217 24 24 395.302 20 20 395.426 19 19 395.503 15 15 395.834 17 17 395.898 18 18 396.243 15 15 396.357 17 17 396.392 16 16 396.785 18 18 396.841 16 16 396.962 20 20 397.020 15 15 397.466 24 24 397.724 17 17 398.479 17 17 398.553 15 15 398.803 17 17 399.336 20 20 400.087 18 18 400.852 15 15 401.014 18 18 401.248 16 16 401.929 19 19 402.060 15 15 405.202 20 20 407.229 18 18 413.052 15 15 439.326 256 256 440.331 51 51 441.331 18 18 1381.536 39 39 1382.542 37 37 1397.588 999 999 1398.590 697 697 1399.600 277 277 1400.606 75 75 1401.558 15 15 1403.564 15 15 //

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