ACCESSION: MSBNK-BS-BS001186
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; MS2; CE:75 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 15
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
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 761.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1529.655
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-003r-0112890000-cb05c56a3a77acb4fcec
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  99.0009 30 30
  101.0171 34 34
  113.0271 78 78
  119.0343 48 48
  131.0342 43 43
  149.0394 22 22
  161.0373 91 91
  179.0533 42 42
  221.0594 422 422
  263.0711 78 78
  337.1163 62 62
  355.5921 23 23
  383.1243 424 424
  384.1317 73 73
  418.1847 20 20
  420.7868 23 23
  422.4572 24 24
  422.9387 22 22
  423.3590 21 21
  423.5483 27 27
  423.7329 24 24
  423.9649 22 22
  424.4552 20 20
  424.6919 23 23
  425.8752 25 25
  426.3631 23 23
  426.6684 35 35
  426.8783 21 21
  427.0318 21 21
  427.1910 31 31
  427.2440 28 28
  427.2945 30 30
  427.3496 20 20
  427.9565 32 32
  428.0179 22 22
  428.4064 20 20
  428.4539 32 32
  428.5001 36 36
  428.5784 24 24
  428.9841 21 21
  429.3567 24 24
  429.5445 23 23
  429.6086 29 29
  429.7484 30 30
  430.2293 22 22
  430.2558 26 26
  430.4520 25 25
  430.8246 38 38
  432.7626 24 24
  432.9011 29 29
  433.0309 20 20
  433.4225 20 20
  434.0323 24 24
  434.7307 27 27
  435.0119 20 20
  435.1938 21 21
  435.9703 24 24
  437.0907 24 24
  437.1631 28 28
  437.4832 25 25
  437.7044 25 25
  438.6866 26 26
  439.0200 22 22
  439.3252 491 491
  439.4160 27 27
  439.6016 26 26
  439.6848 20 20
  440.3287 137 137
  441.3332 56 56
  441.3871 22 22
  444.1364 23 23
  445.6151 23 23
  446.7408 26 26
  447.0826 27 27
  448.1784 22 22
  450.2566 23 23
  450.8257 31 31
  452.4608 26 26
  455.4772 24 24
  469.1617 32 32
  1529.6545 999 999
  1529.8591 45 45
  1530.6560 821 821
  1530.8505 30 30
  1531.6436 323 323
  1532.6617 92 92
  1533.6140 20 20
  1641.2397 20 20
  1794.0555 19 19
//