ACCESSION: MSBNK-BS-BS001160
RECORD_TITLE: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS2; CE:52 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$NAME: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₃
CH$EXACT_MASS: 1060.5090
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)O
CH$IUPAC: InChI=1S/C51H80O23/c1-46(2)11-13-51(45(67)74-43-37(65)35(63)33(61)26(19-53)69-43)14-12-49(5)22(23(51)16-46)7-8-29-47(3)17-24(56)41(48(4,21-55)28(47)9-10-50(29,49)6)73-44-38(66)40(71-31(59)15-30(57)58)39(27(20-54)70-44)72-42-36(64)34(62)32(60)25(18-52)68-42/h7,23-29,32-44,52-56,60-66H,8-21H2,1-6H3,(H,57,58)/t23-,24-,25+,26+,27+,28?,29?,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,47-,48-,49+,50+,51-/m0/s1
CH$LINK: INCHIKEY RHZZPKBPURDXHT-PDXZTVMWSA-N
CH$LINK: PUBCHEM CID:134763813

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 52 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.028
AC$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 726 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1059.497
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03du-0000504390-2c744b97f15689ff8068
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  101.025 50 50
  112.985 45 45
  113.027 37 37
  119.033 33 33
  232.600 33 33
  439.322 159 159
  440.319 31 31
  487.339 923 923
  488.345 342 342
  529.352 44 44
  631.383 431 431
  632.359 38 38
  632.389 154 154
  649.391 488 488
  650.395 240 240
  793.428 741 741
  794.442 318 318
  795.416 31 31
  811.445 999 999
  812.447 751 751
  813.455 147 147
  823.611 39 39
  853.435 158 158
  853.459 302 302
  854.467 184 184
  855.487 30 30
//