MassBank Record: BS001001



 3-GluA-28-Xyl(1-4)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: BS001001
RECORD_TITLE: 3-GluA-28-Xyl(1-4)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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C52H80O24 CH$EXACT_MASS: 1088.5040 CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)C(O)=O)O CH$IUPAC: InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)/t20-,22-,23-,24+,25-,26?,27?,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52-/m0/s1 CH$LINK: INCHIKEY RPWKGRUCXRZSSG-YJCAFWCGSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$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 797.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-9000002000-64f4f85fe21ec2499f7d PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 477.2230 2 2 477.7259 1 1 543.2460 5 5 543.7452 2 2 955.4553 11 11 956.4597 5 5 1021.4763 4 4 1021.9760 5 5 1022.4711 3 3 1087.1680 2 2 1087.2733 1 1 1087.3528 1 1 1087.4971 999 999 1087.7209 1 1 1088.1654 1 1 1088.3711 1 1 1088.5000 571 571 1089.5020 192 192 1090.5056 40 40 1091.5093 6 6 1106.4646 2 2 1106.9725 2 2 1107.4740 2 2 1109.4821 11 11 1109.9706 1 1 1110.4813 6 6 1111.4828 2 2 1113.9531 2 2 1114.4442 3 3 1114.9393 1 1 1114.9760 1 1 1186.4230 2 2 1187.4188 8 8 1188.4243 5 5 1189.4247 2 2 1235.5734 1 1 1565.7244 5 5 1566.2301 9 9 1566.7283 8 8 1567.2341 5 5 1567.7292 3 3 1631.7489 73 73 1632.2510 137 137 1632.4974 1 1 1632.7539 129 129 1633.2551 79 79 1633.7552 38 38 1634.2593 12 12 1634.7587 5 5 1635.2465 3 3 1642.7346 3 3 1643.2434 5 5 1643.7002 1 1 1643.7511 5 5 1644.2482 3 3 1644.7268 1 1 1644.7693 1 1 1645.2491 1 1 1658.7063 2 2 1659.2072 2 2 1682.2009 2 2 1705.7717 1 1 1706.2827 3 3 1706.8060 2 2 1707.2919 3 3 1769.4879 4 4 1769.8168 4 4 1770.1537 4 4 1770.4895 4 4 1770.8184 2 2 1813.1658 6 6 1813.4980 19 19 1813.8368 32 32 1814.1697 32 32 1814.5049 26 26 1814.8392 17 17 1815.1632 10 10 1815.4974 4 4 1815.8383 3 3 1816.1825 1 1 1820.8477 1 1 1821.1512 2 2 1821.5016 2 2 1821.8174 1 1 1822.1498 1 1 1863.1790 1 1 1863.5181 1 1 1863.8676 1 1 1864.2026 1 1 1904.3746 2 2 1904.6244 3 3 1904.8711 4 4 1905.1327 4 4 1905.3783 3 3 1905.6097 2 2 //

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