ACCESSION: MSBNK-BS-BS001182
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Xyl(1-4)[Api(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@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C69H110O37/c1-25-47(100-54-44(85)36(77)29(75)21-93-54)48(101-60-52(88)69(92,23-73)24-95-60)46(87)56(96-25)102-49-37(78)30(76)22-94-57(49)106-62(91)68-14-12-63(2,3)16-27(68)26-8-9-34-64(4)17-28(74)53(67(7,61(89)90)35(64)10-11-66(34,6)65(26,5)13-15-68)105-59-51(43(84)40(81)33(20-72)99-59)104-58-50(42(83)39(80)32(19-71)98-58)103-55-45(86)41(82)38(79)31(18-70)97-55/h8,25,27-60,70-88,92H,9-24H2,1-7H3,(H,89,90)/t25-,27-,28-,29+,30-,31+,32+,33+,34?,35?,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64+,65+,66+,67-,68-,69+/m0/s1
CH$LINK: INCHIKEY XZNDCLRCHSKEES-KTAVYKHVSA-N
CH$LINK: PUBCHEM CID:134780432

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 0.023
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 756.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1529.65
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-003r-0114890000-f2b66a3849678895acc8
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  101.0194 29 29
  113.0284 44 44
  119.0379 55 55
  143.0286 47 47
  149.0461 26 26
  161.0403 83 83
  179.0489 33 33
  205.0649 40 40
  221.0580 274 274
  233.0625 23 23
  263.0692 30 30
  277.0865 27 27
  300.5212 23 23
  302.8016 36 36
  306.8824 21 21
  314.1253 23 23
  336.1856 21 21
  337.1136 330 330
  338.1151 72 72
  383.0787 28 28
  383.1207 471 471
  384.1219 69 69
  409.1449 38 38
  420.3334 21 21
  420.6323 41 41
  421.6875 36 36
  422.0533 27 27
  422.2176 21 21
  422.6411 26 26
  422.9935 23 23
  423.0579 32 32
  424.5606 22 22
  424.7419 25 25
  425.5837 24 24
  425.6989 25 25
  425.7983 23 23
  425.8989 25 25
  426.8882 21 21
  427.5143 28 28
  427.7529 31 31
  428.0173 24 24
  428.1048 22 22
  428.1786 31 31
  428.2596 28 28
  429.0795 27 27
  429.2827 24 24
  430.7604 31 31
  430.8827 28 28
  431.3237 30 30
  431.3994 21 21
  431.5761 48 48
  431.8596 21 21
  434.0573 24 24
  434.9377 24 24
  435.8290 21 21
  435.8871 22 22
  436.9196 23 23
  436.9760 21 21
  437.0381 22 22
  438.7178 25 25
  439.3246 404 404
  440.3238 145 145
  441.3265 47 47
  442.4107 23 23
  442.8099 23 23
  444.1861 29 29
  446.5800 21 21
  446.9254 22 22
  447.5295 33 33
  451.2628 48 48
  451.7204 24 24
  451.8202 21 21
  452.8570 27 27
  457.0858 21 21
  466.2142 22 22
  469.1616 71 71
  470.1576 27 27
  967.6513 24 24
  1152.0457 24 24
  1408.7399 23 23
  1529.6495 999 999
  1530.6439 710 710
  1531.6533 279 279
  1532.6495 106 106
  1532.7423 32 32
  1533.6989 32 32
  1903.0382 23 23
//