MassBank Record: BS001008



 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001008
RECORD_TITLE: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.02.20)
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$NAME: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C57H90O27 CH$EXACT_MASS: 1206.5669 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O CH$IUPAC: InChI=1S/C57H90O27/c1-23-39(80-44-36(67)32(63)27(61)19-75-44)40(81-48-42(70)57(74,21-59)22-77-48)38(69)46(78-23)82-41-33(64)28(62)20-76-47(41)84-50(73)56-14-12-51(2,3)16-25(56)24-8-9-30-52(4)17-26(60)43(83-45-37(68)35(66)34(65)29(18-58)79-45)55(7,49(71)72)31(52)10-11-54(30,6)53(24,5)13-15-56/h8,23,25-48,58-70,74H,9-22H2,1-7H3,(H,71,72)/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-,52+,53+,54+,55-,56-,57+/m0/s1 CH$LINK: INCHIKEY ADIBRWUTYMYVDH-DUIVSVLLSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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 808.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0190000000-2040b7d3bcb2f931cd4b PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 556.0020 29 29 557.0008 2 2 580.2635 91 91 580.7661 56 56 581.2648 28 28 581.7670 9 9 602.2769 26 26 602.7811 14 14 603.2668 26 26 603.7663 12 12 604.2634 13 13 604.7709 3 3 614.2584 12 12 614.7571 8 8 629.7186 9 9 630.2155 1 1 841.4193 10 10 841.4495 3 3 1087.4210 1 1 1087.4983 40 40 1088.4658 7 7 1088.5024 30 30 1183.5474 93 93 1183.6478 2 2 1183.8032 2 2 1184.0494 113 113 1184.3383 1 1 1184.4972 2 2 1184.5520 83 83 1185.0486 37 37 1185.5419 20 20 1186.0677 2 2 1205.5621 999 999 1206.0579 42 42 1206.1560 4 4 1206.3529 2 2 1206.5647 570 570 1206.9910 3 3 1207.0647 19 19 1207.1521 3 3 1207.4077 2 2 1207.4502 2 2 1207.5699 175 175 1207.7426 2 2 1208.4077 2 2 1208.5699 45 45 1229.4819 1 1 1229.5254 13 13 1230.5109 1 1 1273.5437 47 47 1274.4304 1 1 1274.4781 1 1 1274.5399 27 27 1275.0400 2 2 1275.5317 1 1 1305.4052 4 4 1305.4764 23 23 1306.4530 14 14 1306.4897 23 23 1306.9346 2 2 1307.4021 1 1 1307.4766 4 4 //

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