ACCESSION: MSBNK-BS-BS001142
RECORD_TITLE: 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
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$SPLASH: splash10-000i-1000100009-feb09ed4b4a415c7f6db
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  979.4772 12 12
  979.9819 13 13
  987.4784 999 999
  987.9818 297 297
  988.4817 590 590
  988.9819 81 81
  989.4828 173 173
  990.4833 39 39
  1021.4714 34 34
  1021.9729 40 40
  1022.4731 24 24
  1022.9819 10 10
  1046.4471 10 10
  1055.4646 83 83
  1056.4636 49 49
  1057.4670 17 17
  1083.4545 10 10
  1087.4006 23 23
  1088.4053 15 15
  1117.4313 12 12
  1123.4474 12 12
  1481.7181 48 48
  1482.2202 75 75
  1482.7233 65 65
  1483.2240 43 43
  1483.7260 22 22
  1484.2192 10 10
  1492.7085 10 10
  1493.2106 15 15
  1493.7145 14 14
//