ACCESSION: MSBNK-BS-BS001119
RECORD_TITLE: 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.06.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₄O₁₇
CH$EXACT_MASS: 922.4926
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O[C@H]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O)O)O)CO)O)O)C(O)=O
CH$IUPAC: InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33-,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY OJLGASCOGOIOJR-QRWYWMMOSA-N
CH$LINK: PUBCHEM CID:134755354

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 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8454-1505.06
AC$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 1189.2 sec

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

PK$SPLASH: splash10-00di-0000000009-3d32ef4f43dae2b781e5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  128.0104 41 41
  279.0095 15 15
  793.4389 33 33
  921.4868 999 999
  922.4898 539 539
  923.4908 184 184
  924.4925 41 41
  937.4810 56 56
  938.4864 31 31
  955.4877 29 29
  989.4714 56 56
  990.4689 30 30
//