ACCESSION: MSBNK-BS-BS001001
RECORD_TITLE: 3-GluA-28-Xyl(1-4)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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$LINK: INCHIKEY RPWKGRUCXRZSSG-YJCAFWCGSA-N
CH$LINK: PUBCHEM CID:134764709

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
//