ACCESSION: MSBNK-BS-BS001002
RECORD_TITLE: 3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:70 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.02.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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 768 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1381.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0209000000-1b9143a091ed9b1985d5
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  99.0060 1 1
  101.0251 5 5
  103.0032 9 9
  113.0246 406 406
  114.0281 23 23
  115.0290 1 1
  115.0328 1 1
  119.0368 2 2
  131.0350 1 1
  149.0482 1 1
  161.0461 1 1
  175.0204 1 1
  175.0252 156 156
  176.0274 10 10
  176.0337 3 3
  177.0310 1 1
  179.0583 8 8
  180.0567 1 1
  293.0815 1 1
  293.0997 1 1
  337.1155 9 9
  338.1136 1 1
  355.0892 42 42
  356.0891 5 5
  357.1021 1 1
  425.3072 1 1
  437.3058 1 1
  439.3241 7 7
  440.3256 1 1
  469.1679 1 1
  483.3079 1 1
  484.3138 1 1
  501.3235 21 21
  502.3205 6 6
  502.3346 2 2
  503.3130 1 1
  503.3274 1 1
  579.4593 1 1
  733.5758 1 1
  839.4034 6 6
  840.4072 4 4
  1043.5007 23 23
  1044.4641 1 1
  1044.5128 11 11
  1045.5079 4 4
  1046.5332 1 1
  1380.6312 1 1
  1380.6890 1 1
  1381.0343 1 1
  1381.1906 1 1
  1381.4611 3 3
  1381.5510 1 1
  1381.5936 999 999
  1381.7183 2 2
  1381.9164 1 1
  1382.2831 1 1
  1382.3225 1 1
  1382.4642 2 2
  1382.5974 657 657
  1382.6648 1 1
  1382.8695 1 1
  1383.1705 1 1
  1383.3698 1 1
  1383.4958 1 1
  1383.5990 238 238
  1383.6926 3 3
  1384.1508 1 1
  1384.6005 68 68
  1384.7216 1 1
  1384.7894 1 1
  1385.5596 4 4
  1385.6039 14 14
  1386.6050 1 1
  1386.6765 1 1
  1389.6239 1 1
  1405.6001 1 1
//