ACCESSION: MSBNK-BS-BS001143
RECORD_TITLE: 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS; CE:10 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-1000100009-a9aeffccecb92e72a3dc
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  556.0020 47 47
  971.4833 12 12
  987.4818 999 999
  987.9849 322 322
  988.4847 591 591
  988.9872 88 88
  989.4855 169 169
  989.9846 10 10
  990.4869 39 39
  1021.4747 35 35
  1021.9760 38 38
  1022.4774 24 24
  1022.9791 11 11
  1046.4480 13 13
  1046.9506 13 13
  1047.4513 11 11
  1055.4645 73 73
  1056.4686 41 41
  1057.4669 17 17
  1083.4651 10 10
  1087.4034 27 27
  1088.4083 17 17
  1123.4521 12 12
  1481.7239 57 57
  1482.2263 92 92
  1482.7294 79 79
  1483.2300 50 50
  1483.7308 24 24
  1484.2256 11 11
  1492.7157 11 11
  1493.2157 17 17
  1493.7175 15 15
  1494.2192 11 11
//