MassBank Record: BS001004



 3-Glu(1-3)GluA-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: BS001004
RECORD_TITLE: 3-Glu(1-3)GluA-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$NAME: 3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C63H98O33 CH$EXACT_MASS: 1382.5990 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)C(O)=O)O CH$IUPAC: InChI=1S/C63H98O33/c1-23-41(90-49-36(73)32(69)27(67)19-85-49)43(92-54-46(78)63(84,21-65)22-87-54)40(77)51(88-23)94-45-33(70)28(68)20-86-53(45)96-56(83)62-14-12-57(2,3)16-25(62)24-8-9-30-58(4)17-26(66)47(61(7,55(81)82)31(58)10-11-60(30,6)59(24,5)13-15-62)95-52-39(76)42(38(75)44(93-52)48(79)80)91-50-37(74)35(72)34(71)29(18-64)89-50/h8,23,25-47,49-54,64-78,84H,9-22H2,1-7H3,(H,79,80)(H,81,82)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-,63+/m0/s1 CH$LINK: INCHIKEY TXOSKRBRXVSPJN-WTWXDXNZSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0009001000-7e696fd590fea5472ac7 PK$NUM_PEAK: 220 PK$PEAK: m/z int. rel.int. 690.1807 1 1 690.2938 295 295 690.3961 1 1 690.7955 205 205 691.2452 1 1 691.2969 86 86 691.8005 25 25 692.2817 1 1 692.3007 6 6 692.8004 2 2 701.2629 2 2 701.2871 3 3 701.7743 2 2 701.7927 2 2 708.2852 3 3 708.7789 2 2 709.2805 2 2 709.7767 1 1 713.2960 54 54 713.7969 41 41 714.3015 15 15 714.8001 7 7 1242.5559 1 1 1243.0604 2 2 1380.3093 1 1 1380.3636 2 2 1380.4993 2 2 1380.5552 1 1 1380.6261 3 3 1380.7163 1 1 1380.8098 2 2 1380.9138 2 2 1380.9592 1 1 1381.0183 3 3 1381.0562 1 1 1381.1213 3 3 1381.1710 1 1 1381.2275 2 2 1381.2777 3 3 1381.3337 1 1 1381.3685 1 1 1381.4082 2 2 1381.4612 1 1 1381.5940 999 999 1381.8026 2 2 1381.8719 2 2 1381.9221 3 3 1381.9694 1 1 1382.0958 506 506 1382.1995 1 1 1382.2432 2 2 1382.3092 1 1 1382.3707 3 3 1382.4237 2 2 1382.5974 843 843 1382.7555 2 2 1382.8229 3 3 1382.8912 2 2 1382.9619 1 1 1383.0994 213 213 1383.3031 3 3 1383.3615 2 2 1383.4342 2 2 1383.4829 1 1 1383.6003 266 266 1383.8137 1 1 1383.8634 2 2 1383.9857 1 1 1384.1014 29 29 1384.3032 1 1 1384.6066 47 47 1384.8289 1 1 1385.0007 1 1 1385.0402 1 1 1385.0936 5 5 1385.2380 1 1 1385.5093 1 1 1385.5958 9 9 1385.6412 3 3 1386.0914 1 1 1392.2703 1 1 1392.5460 1 1 1392.5902 17 17 1392.9761 1 1 1393.0831 29 29 1393.5858 20 20 1393.6707 1 1 1394.0798 13 13 1394.2334 1 1 1394.5798 6 6 1394.6287 1 1 1394.9073 1 1 1395.0863 2 2 1395.2338 1 1 1399.2006 2 2 1399.5708 2 2 1399.8434 1 1 1399.9055 3 3 1400.2367 3 3 1400.5615 6 6 1400.8406 1 1 1400.8959 2 2 1401.0564 6 6 1401.2382 1 1 1401.5614 5 5 1401.8928 2 2 1402.0673 2 2 1402.2141 1 1 1402.2511 1 1 1402.5530 3 3 1402.6045 1 1 1402.8920 1 1 1403.5785 16 16 1403.8745 1 1 1404.0605 4 4 1404.2155 1 1 1404.5724 12 12 1404.6538 1 1 1404.9106 1 1 1405.0292 1 1 1405.0762 3 3 1405.5730 5 5 1405.6300 1 1 1407.2241 1 1 1407.5708 2 2 1407.8798 1 1 1408.0393 4 4 1408.2433 1 1 1408.5527 6 6 1408.8907 1 1 1409.0492 5 5 1409.2020 1 1 1409.5516 5 5 1410.0509 3 3 1410.5509 1 1 1419.5438 3 3 1420.0405 2 2 1420.5327 1 1 1431.5590 9 9 1431.8809 1 1 1432.0615 14 14 1432.1390 1 1 1432.5618 11 11 1433.0427 6 6 1433.0859 2 2 1433.5610 4 4 1434.0641 1 1 1434.4817 1 1 1434.5376 3 3 1435.0599 1 1 1435.4865 2 2 1435.5446 2 2 1436.5461 1 1 1442.4869 1 1 1442.5437 1 1 1442.5862 1 1 1443.0403 3 3 1443.5258 1 1 1449.5493 2 2 1449.6395 1 1 1481.5167 10 10 1481.6091 1 1 1482.0353 1 1 1482.5199 8 8 1483.4592 1 1 1483.5175 4 4 1483.5586 1 1 1484.5203 1 1 1727.4906 2 2 1727.7531 3 3 1727.9886 3 3 1728.1842 1 1 1728.2518 5 5 1728.4503 1 1 1728.5061 3 3 1728.7482 3 3 1729.0022 1 1 1729.0458 1 1 1729.2157 1 1 1729.2626 1 1 1842.2958 1 1 1842.4563 12 12 1842.6379 1 1 1842.7933 30 30 1842.9916 1 1 1843.1312 50 50 1843.2958 1 1 1843.4612 47 47 1843.6761 1 1 1843.8032 36 36 1844.0856 1 1 1844.1390 25 25 1844.4628 14 14 1844.7195 1 1 1844.7994 8 8 1845.1442 3 3 1845.2024 1 1 1845.4205 1 1 1845.4713 1 1 1849.7499 1 1 1850.1007 3 3 1850.1577 1 1 1850.4409 4 4 1850.4894 2 2 1850.7988 6 6 1851.1144 4 4 1851.1835 1 1 1851.3842 1 1 1851.4708 4 4 1851.7765 3 3 1851.8464 1 1 1852.1371 1 1 1852.4578 1 1 1882.0723 2 2 1882.1450 1 1 1882.4174 3 3 1882.5148 1 1 1882.7715 3 3 1883.1208 2 2 1883.4304 2 2 //

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