ACCESSION: MSBNK-BS-BS001003
RECORD_TITLE: 3-Glu(1-3)GluA-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$NAME: 3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₆₃H₉₈O₃₃
CH$EXACT_MASS: 1382.5990
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O)O)O)CO)O)C(O)=O)O
CH$IUPAC: InChI=1S/C63H98O33/c1-23-41(90-49-36(73)32(69)27(67)19-85-49)43(92-54-46(78)63(84,21-65)22-87-54)40(77)51(88-23)94-45-33(70)28(68)20-86-53(45)96-56(83)62-14-12-57(2,3)16-25(62)24-8-9-30-58(4)17-26(66)47(61(7,55(81)82)31(58)10-11-60(30,6)59(24,5)13-15-62)95-52-39(76)42(38(75)44(93-52)48(79)80)91-50-37(74)35(72)34(71)29(18-64)89-50/h8,23,25-47,49-54,64-78,84H,9-22H2,1-7H3,(H,79,80)(H,81,82)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45+,46-,47-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-,63+/m0/s1
CH$LINK: INCHIKEY TXOSKRBRXVSPJN-WTWXDXNZSA-N
CH$LINK: PUBCHEM CID:134769108

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$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$SPLASH: splash10-001l-0009105100-34186431559925ace281
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  327.2166 41 41
  574.2796 32 32
  574.7764 10 10
  666.0184 35 35
  690.2932 687 687
  690.7947 474 474
  691.2959 219 219
  691.7958 67 67
  701.2802 25 25
  713.2949 180 180
  713.7966 133 133
  714.2964 61 61
  714.7960 6 6
  1149.5643 109 109
  1150.5717 51 51
  1381.5886 999 999
  1382.0913 95 95
  1382.5912 731 731
  1383.1011 22 22
  1383.5931 321 321
  1384.5908 93 93
  1397.6195 12 12
  1403.5743 108 108
  1404.5714 80 80
  1437.5804 70 70
  1438.5806 47 47
//