ACCESSION: MSBNK-BS-BS001157
RECORD_TITLE: 3-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 778.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-0020000090-8b7e0f2e58495ccc7c58
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  825.4294 999 999
  825.9311 265 265
  826.4324 480 480
  826.9338 53 53
  827.4341 131 131
  828.4373 24 24
  859.4222 23 23
  859.9211 22 22
  860.4233 13 13
  893.4144 64 64
  894.4160 29 29
  895.4195 11 11
  925.3511 42 42
  926.3572 24 24
  927.3572 10 10
  941.4573 33 33
  941.9584 35 35
  942.4618 28 28
  942.9630 17 17
  948.4478 10 10
  1037.4882 40 40
  1037.9915 46 46
  1038.4922 31 31
  1038.9929 13 13
  1057.4858 57 57
  1058.4879 37 37
  1238.6448 78 78
  1239.1465 110 110
  1239.6483 85 85
  1240.1504 47 47
  1240.6462 22 22
  1249.5475 66 66
  1250.1361 15 15
  1250.5483 44 44
  1250.6354 11 11
  1251.5507 18 18
  1354.6731 20 20
  1355.1730 29 29
  1355.6780 26 26
  1356.1838 21 21
  1356.6826 10 10
  1450.7039 15 15
  1451.2032 24 24
  1451.7089 21 21
  1452.2111 13 13
//