ACCESSION: MSBNK-BS-BS001141
RECORD_TITLE: 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:55 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.10)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₆O₂₁
CH$EXACT_MASS: 988.4879
CH$SMILES: O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]38[C@H](C2=CC[C@H]4[C@@]([C@]2(C)CC3)(C)CC[C@@H]5[C@]4(C)C[C@@H]([C@@H]([C@]5(C(=O)O)C)O[C@H]7[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](CO)O7)O)CC(C)(C)CC8
CH$IUPAC: InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-39-34(59)32(57)29(54)24(18-50)65-39)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(52)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-40-35(60)36(30(55)25(19-51)66-40)67-38-33(58)31(56)28(53)23(17-49)64-38/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,44+,45+,46+,47-,48-/m0/s1
CH$LINK: INCHIKEY SMFAQKPDVMYQGA-GRUAOQMWSA-N
CH$LINK: PUBCHEM CID:145994435

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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 759 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 987.4766
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0900000000-fdc460446be4598d6116
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  101.0233 50 50
  112.0135 1 1
  113.0239 999 999
  114.0270 53 53
  115.0266 5 5
  119.0344 52 52
  125.0256 2 2
  131.0345 11 11
  143.0342 42 42
  149.0436 9 9
  161.0451 478 478
  162.0481 26 26
  179.0557 137 137
  180.0565 4 4
  181.0630 2 2
  439.3176 38 38
  440.3192 6 6
  812.5507 1 1
  987.4747 124 124
  988.4791 60 60
  989.4712 16 16
  1283.2113 1 1
  1308.0964 2 2
  1310.4382 1 1
  1405.8962 1 1
//