ACCESSION: MSBNK-BS-BS001163
RECORD_TITLE: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (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$NAME: 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.046
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0btc-9140000000-e3a08bbfe58749c430c5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  112.985 14 14
  161.024 29 29
  242.176 541 541
  242.944 22 22
  242.987 13 13
  264.157 81 81
  268.868 15 15
  269.045 65 65
  556.002 30 30
  853.452 86 86
  1059.497 999 999
  1059.611 11 11
  1060.500 466 466
  1061.501 139 139
  1127.485 127 127
  1128.485 71 71
//