ACCESSION: MSBNK-BS-BS001016
RECORD_TITLE: 3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.02.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₅H₆₈O₁₉
CH$EXACT_MASS: 912.4355
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=O)[H])C)C)C)(C)C(=O)O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)COC(CC(O)=O)=O)O
CH$IUPAC: InChI=1S/C45H68O19/c1-40(2)11-13-45(39(59)64-37-34(56)31(53)29(51)23(18-46)61-37)14-12-42(4)20(21(45)16-40)7-8-25-41(3)17-22(47)35(44(6,38(57)58)26(41)9-10-43(25,42)5)63-36-33(55)32(54)30(52)24(62-36)19-60-28(50)15-27(48)49/h7,21-26,29-37,46-47,51-56H,8-19H2,1-6H3,(H,48,49)(H,57,58)/t21-,22-,23+,24+,25?,26?,29+,30+,31-,32-,33+,34+,35-,36-,37-,41+,42+,43+,44-,45-/m0/s1
CH$LINK: INCHIKEY YOXRCWBQUFOFDB-DELBEMASSA-N
CH$LINK: PUBCHEM CID:134782099

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 0.0037
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 808.8 sec

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

PK$SPLASH: splash10-03di-0000000009-79b07e425a2c588e75a2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  478.2492 4 4
  478.7532 2 2
  623.3001 8 8
  623.8016 5 5
  867.4366 15 15
  867.9249 2 2
  868.4385 7 7
  882.4440 6 6
  882.9453 6 6
  883.4482 4 4
  883.9462 1 1
  889.4202 10 10
  911.4294 999 999
  911.6052 1 1
  911.9343 6 6
  912.4327 467 467
  912.9394 2 2
  913.4341 116 116
  914.4340 19 19
  922.4177 6 6
  922.9167 6 6
  933.4099 65 65
  933.9044 4 4
  934.4137 28 28
  935.4170 8 8
  1001.3901 14 14
  1002.4073 8 8
  1011.3567 9 9
  1012.3519 7 7
  1012.3934 1 1
  1013.3603 1 1
  1069.3883 6 6
//