ACCESSION: MSBNK-BS-BS001165
RECORD_TITLE: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( 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$NAME: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₁
CH$EXACT_MASS: 1028.5192
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)OC(=O)CC(O)=O)C)O)O)CO)O)O)C(O)=O
CH$IUPAC: InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
CH$LINK: INCHIKEY UPFQKOYQKKVLFU-NJYNVVEYSA-N
CH$LINK: PUBCHEM CID:134771145

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 0.04
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 1086 sec

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

PK$SPLASH: splash10-004i-9000000000-0a28d5df2eebfa6a83b7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  937.479 74 74
  938.484 39 39
  983.521 20 20
  1013.532 52 52
  1014.535 29 29
  1027.513 999 999
  1028.516 588 588
  1029.518 216 216
  1030.522 59 59
  1049.495 78 78
  1050.498 45 45
  1051.501 16 16
  1127.437 53 53
  1128.437 35 35
  1129.441 19 19
//