ACCESSION: MSBNK-BS-BS001185
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₆₉H₁₁₀O₃₇
CH$EXACT_MASS: 1530.673
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C69H110O37/c1-24-49(100-55-45(86)36(77)28(74)21-93-55)50(101-56-46(87)37(78)29(75)22-94-56)48(89)58(96-24)102-51-38(79)30(76)23-95-59(51)106-63(92)69-14-12-64(2,3)16-26(69)25-8-9-34-65(4)17-27(73)54(68(7,62(90)91)35(65)10-11-67(34,6)66(25,5)13-15-69)105-61-53(44(85)41(82)33(20-72)99-61)104-60-52(43(84)40(81)32(19-71)98-60)103-57-47(88)42(83)39(80)31(18-70)97-57/h8,24,26-61,70-89H,9-23H2,1-7H3,(H,90,91)/t24-,26-,27-,28+,29-,30-,31+,32+,33+,34?,35?,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67+,68-,69-/m0/s1
CH$LINK: INCHIKEY OMLTZGGUOLBXJO-WLPKCRDHSA-N
CH$LINK: PUBCHEM CID:134740410

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250
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 761.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-003r-0000091000-371b4d8da6ba3326688e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  112.9846 22 22
  174.9553 27 27
  213.1492 42 42
  557.0056 58 58
  564.2509 70 70
  564.7512 28 28
  666.0188 45 45
  787.8306 10 10
  825.4227 51 51
  826.4241 11 11
  971.4829 95 95
  972.4819 36 36
  1017.4803 12 12
  1367.6160 11 11
  1529.6609 999 999
  1530.1611 25 25
  1530.6622 819 819
  1531.6641 365 365
  1532.6650 126 126
  1597.6442 107 107
  1598.6501 77 77
  1599.6342 11 11
  1661.6962 145 145
  1662.7001 119 119
  1663.7089 43 43
//