ACCESSION: MSBNK-BS-BS001159
RECORD_TITLE: 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:49 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu-28-Glu Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₂H₆₆O₁₆
CH$EXACT_MASS: 826.4351
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O
CH$IUPAC: InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24?,25?,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1
CH$LINK: INCHIKEY LFWLYNKBYSIXAH-UFPRFPELSA-N
CH$LINK: PUBCHEM CID:134746405

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 49 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0056
AC$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 778.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 825.426
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0gw0-0900500000-44874b997fac7e520e6f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  101.0239 885 885
  102.0284 52 52
  113.0242 381 381
  114.0248 29 29
  119.0349 331 331
  120.0279 7 7
  131.0331 20 20
  143.0349 57 57
  149.0453 61 61
  161.0450 123 123
  179.0556 224 224
  393.3051 8 8
  402.2803 8 8
  439.3205 999 999
  440.3218 286 286
  441.3217 48 48
  442.3261 14 14
  456.9409 7 7
  663.3806 11 11
  825.4315 127 127
  826.4284 83 83
  827.4351 20 20
//