ACCESSION: MSBNK-BS-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 (Created 2014.02.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY TXOSKRBRXVSPJN-WTWXDXNZSA-N
CH$LINK: PUBCHEM CID:134769108

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
//