ACCESSION: MSBNK-BS-BS001180
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; 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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$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 756.6 sec

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

PK$SPLASH: splash10-003r-0000090000-df3b2adf99663a297457
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  112.9859 32 32
  174.9552 37 37
  304.9144 19 19
  423.8618 10 10
  424.7037 11 11
  424.9071 11 11
  426.4130 11 11
  427.8513 10 10
  428.8612 10 10
  431.5507 10 10
  431.8361 12 12
  432.6035 13 13
  434.1577 12 12
  435.4129 10 10
  479.2294 10 10
  543.2463 21 21
  543.7440 22 22
  557.0044 69 69
  616.2733 42 42
  666.0228 40 40
  764.3301 67 67
  764.8331 55 55
  787.3317 30 30
  787.8313 13 13
  971.4880 18 18
  1073.5171 25 25
  1087.4924 89 89
  1088.4934 33 33
  1235.5562 22 22
  1529.6621 999 999
  1530.6676 757 757
  1531.6688 365 365
  1532.6715 128 128
  1533.6704 27 27
  1597.6523 109 109
  1598.6482 86 86
  1599.6418 15 15
//