MassBank Record: BS001225



 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:62 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001225
RECORD_TITLE: 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:62 eV; [M-H]-
DATE: 2017.12.01 (2014.12.08)
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$NAME: 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C55H82O27 CH$EXACT_MASS: 1174.5043 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)OC(CC(O)=O)=O)O)C(O)=O)O CH$IUPAC: InChI=1S/C55H82O27/c1-21-38(78-44-34(65)31(62)25(57)19-74-44)33(64)35(66)45(76-21)80-41-32(63)26(58)20-75-47(41)82-49(73)55-14-12-50(2,3)17-23(55)22-8-9-27-51(4)18-24(56)42(54(7,48(71)72)28(51)10-11-53(27,6)52(22,5)13-15-55)81-46-37(68)39(77-30(61)16-29(59)60)36(67)40(79-46)43(69)70/h8,21,23-28,31-42,44-47,56-58,62-68H,9-20H2,1-7H3,(H,59,60)(H,69,70)(H,71,72)/t21-,23-,24-,25+,26-,27?,28?,31-,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,44-,45-,46-,47-,51+,52+,53+,54-,55-/m0/s1 CH$LINK: INCHIKEY IPLMQKWUDWDMPO-USYHJYQFSA-N
AC$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 62 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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$CHROMATOGRAPHY: RETENTION_TIME 837.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1173.492 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01t9-0910000000-b299a107a41779224a21 PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 99.018 5 5 113.009 8 8 113.024 999 999 114.028 50 50 115.003 5 5 115.029 15 15 116.929 10 10 131.036 44 44 175.025 510 510 176.027 8 8 176.032 19 19 179.595 5 5 193.032 28 28 193.037 15 15 193.042 13 13 215.585 5 5 215.711 6 6 217.051 5 5 218.952 5 5 219.017 6 6 219.163 6 6 220.741 5 5 220.959 5 5 221.669 5 5 232.037 5 5 232.116 8 8 232.177 5 5 233.753 5 5 234.654 5 5 235.046 404 404 235.074 5 5 235.087 5 5 236.047 25 25 260.263 5 5 266.657 5 5 270.313 5 5 272.539 5 5 273.084 6 6 281.658 7 7 292.589 5 5 292.630 5 5 297.376 5 5 298.806 5 5 307.121 5 5 310.850 5 5 310.937 5 5 316.749 5 5 318.049 5 5 320.886 5 5 321.134 5 5 321.545 5 5 322.240 5 5 322.362 6 6 322.772 5 5 323.073 7 7 324.328 7 7 324.494 6 6 324.910 5 5 324.988 7 7 325.003 5 5 325.146 5 5 326.041 5 5 326.209 5 5 326.862 5 5 326.912 5 5 328.141 6 6 329.128 5 5 329.367 7 7 329.408 5 5 329.816 11 11 329.944 5 5 331.015 6 6 331.103 5 5 331.237 5 5 331.938 5 5 332.190 5 5 332.849 5 5 333.052 5 5 333.101 6 6 333.263 5 5 333.880 5 5 333.982 5 5 334.998 5 5 336.121 5 5 336.232 5 5 337.115 11 11 337.819 6 6 342.688 5 5 344.013 6 6 354.699 5 5 373.268 6 6 409.135 6 6 439.319 129 129 440.322 39 39 476.049 6 6 477.920 6 6 480.753 5 5 483.304 6 6 501.317 30 30 502.322 10 10 502.339 6 6 520.247 5 5 532.254 5 5 547.098 7 7 580.387 5 5 590.297 5 5 597.910 5 5 668.901 5 5 680.538 5 5 682.239 5 5 714.891 5 5 719.039 6 6 719.352 6 6 732.159 5 5 742.172 5 5 765.731 5 5 766.906 5 5 767.702 5 5 772.533 5 5 789.303 6 6 810.967 9 9 818.822 5 5 824.487 5 5 841.144 5 5 847.937 5 5 850.380 5 5 854.766 5 5 890.300 5 5 903.368 5 5 905.621 5 5 908.354 6 6 911.461 39 39 912.464 15 15 914.454 5 5 915.806 5 5 923.736 5 5 926.580 5 5 949.100 5 5 983.623 5 5 988.296 5 5 1021.287 5 5 1025.488 40 40 1026.447 5 5 1026.498 14 14 1038.940 6 6 1039.338 7 7 1044.800 5 5 1052.026 5 5 1064.059 5 5 1082.601 6 6 1087.496 128 128 1088.496 56 56 1089.491 14 14 1095.428 5 5 1097.191 5 5 1129.428 6 6 1129.501 983 983 1129.805 6 6 1130.432 9 9 1130.504 544 544 1131.505 164 164 1131.535 10 10 1131.694 6 6 1132.493 25 25 1132.594 12 12 1149.128 6 6 1162.599 5 5 1168.558 5 5 1175.659 5 5 1177.283 8 8 1191.984 5 5 1207.338 5 5 1208.835 5 5 1214.557 5 5 1225.639 5 5 1226.552 5 5 1230.790 5 5 1236.117 5 5 1242.890 5 5 1260.336 5 5 1261.824 5 5 1274.321 5 5 1279.488 5 5 1280.317 5 5 1282.547 5 5 1294.111 5 5 1317.857 5 5 1321.876 5 5 1329.119 5 5 1346.954 5 5 1349.224 5 5 1366.872 5 5 1375.678 5 5 1383.771 5 5 1389.320 5 5 1406.928 5 5 1426.239 5 5 1427.785 5 5 1433.870 5 5 1443.311 5 5 1445.611 5 5 1455.869 6 6 1458.362 5 5 1465.081 5 5 1465.582 5 5 1465.794 5 5 1470.545 5 5 1470.850 5 5 1503.589 5 5 1508.102 5 5 1565.774 5 5 1571.594 5 5 1574.834 5 5 1576.188 5 5 1577.065 5 5 1588.443 5 5 1596.599 5 5 1598.797 5 5 1616.338 5 5 1618.587 5 5 1619.057 5 5 1651.203 5 5 1654.072 5 5 1690.929 5 5 1699.899 5 5 1715.462 5 5 1742.121 5 5 1754.050 5 5 1754.341 6 6 1757.903 5 5 1768.042 5 5 1769.226 5 5 1782.540 5 5 1783.479 5 5 1786.403 5 5 1790.861 5 5 1803.083 5 5 1803.747 5 5 1808.662 5 5 1814.517 7 7 1843.034 5 5 1899.099 5 5 1904.236 5 5 1906.491 5 5 1913.258 5 5 1917.932 5 5 1926.071 5 5 1940.246 5 5 1968.634 5 5 1970.986 5 5 //

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