ACCESSION: MSBNK-BS-BS001191
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₆₄H₁₀₂O₃₃
CH$EXACT_MASS: 1398.63
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C64H102O33/c1-23-46(92-51-43(80)34(71)27(69)21-86-51)42(79)45(82)52(88-23)93-47-35(72)28(70)22-87-54(47)97-58(85)64-14-12-59(2,3)16-25(64)24-8-9-32-60(4)17-26(68)50(63(7,57(83)84)33(60)10-11-62(32,6)61(24,5)13-15-64)96-56-49(41(78)38(75)31(20-67)91-56)95-55-48(40(77)37(74)30(19-66)90-55)94-53-44(81)39(76)36(73)29(18-65)89-53/h8,23,25-56,65-82H,9-22H2,1-7H3,(H,83,84)/t23-,25-,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-,60+,61+,62+,63-,64-/m0/s1
CH$LINK: INCHIKEY BAMZIPMKRIZGEQ-RVVSSWROSA-N
CH$LINK: PUBCHEM CID:134720214

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 768.6 sec

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

PK$SPLASH: splash10-0002-0009100000-c127a25151215dd94216
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  112.9853 13 13
  327.2183 10 10
  390.8281 12 12
  397.0517 11 11
  564.2499 10 10
  666.0210 21 21
  683.0051 10 10
  690.2924 10 10
  1219.5358 66 66
  1220.5409 44 44
  1381.5780 10 10
  1397.6212 999 999
  1398.1250 41 41
  1398.6243 723 723
  1399.6257 324 324
  1400.6309 111 111
  1401.6272 33 33
  1465.6107 104 104
  1466.6099 74 74
  1467.6072 37 37
  1533.5927 22 22
  1534.5948 18 18
//