ACCESSION: MSBNK-BS-BS001184
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:100 eV; [M-H]-
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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$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 755.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1529.658
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0039550000-cd7bd0304f76fa323c5f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  101.0232 14 14
  149.0454 22 22
  161.0453 52 52
  179.0551 62 62
  221.0668 323 323
  263.0766 243 243
  277.0898 58 58
  337.1143 429 429
  338.1158 32 32
  383.1176 999 999
  383.2061 12 12
  384.1211 163 163
  385.1273 22 22
  409.1349 203 203
  410.1379 23 23
  439.3215 247 247
  440.3259 72 72
  469.1544 419 419
  470.1608 57 57
  541.1708 25 25
  541.1856 31 31
  981.4949 45 45
  1529.5785 19 19
  1529.6602 474 474
  1530.6677 331 331
  1531.6334 38 38
  1531.6875 153 153
//