ACCESSION: MSBNK-BS-BS001188
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
DATE: 2017.12.01 (Created 2015.01.15)
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
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 760.8 sec

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

PK$SPLASH: splash10-003r-0000090000-fef8ae2a60941c6cb136
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  100.9329 11 11
  112.9849 14 14
  174.9565 8 8
  213.1490 32 32
  243.8790 15 15
  304.9139 19 19
  305.0912 2 2
  557.0053 7 7
  564.2495 61 61
  564.7475 36 36
  565.2564 28 28
  565.7565 12 12
  644.2764 7 7
  644.3026 17 17
  646.2872 27 27
  646.7927 14 14
  787.3366 25 25
  787.8352 12 12
  788.3466 1 1
  825.4183 62 62
  826.4233 8 8
  971.4840 15 15
  974.2299 8 8
  1087.4916 29 29
  1088.4954 11 11
  1177.5454 17 17
  1178.0306 18 18
  1236.5582 12 12
  1291.5543 19 19
  1529.4835 12 12
  1529.6616 999 999
  1529.8800 2 2
  1530.1505 29 29
  1530.6653 765 765
  1531.1531 8 8
  1531.6718 371 371
  1532.5863 13 13
  1532.6671 128 128
  1533.6636 49 49
  1534.6593 9 9
  1566.6284 10 10
  1567.6367 10 10
  1582.5703 15 15
  1583.5793 23 23
  1597.6423 91 91
  1598.6587 76 76
  1599.6548 44 44
  1600.6217 2 2
  1629.5807 47 47
  1629.6831 8 8
  1630.5459 17 17
  1630.5970 51 51
  1631.5829 30 30
  1632.5758 12 12
  1659.6027 8 8
  1661.7041 10 10
  1662.7101 2 2
  1665.6271 16 16
  1666.5804 8 8
  1666.6300 30 30
//