ACCESSION: MSBNK-BS-BS001019
RECORD_TITLE: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (NMR); LC-ESI-QTOF; MS2; CE:52 eV; [M-H]-
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$NAME: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₁₈
CH$EXACT_MASS: 942.5188
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)O)C)O)O)CO)O)O)C(=O)O
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY PTDAHAWQAGSZDD-VJQGOKKYSA-N
CH$LINK: PUBCHEM CID:44715452

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$MASS_SPECTROMETRY: ISOLATION_WIDTH 10
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0034
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 1044.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 941.5121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0000000009-89ce6e8d581fae9fb198
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  99.0097 16 16
  100.0144 9 9
  101.0244 13 13
  112.9870 9 9
  113.0228 13 13
  113.0273 11 11
  119.0362 10 10
  143.0373 15 15
  163.0653 26 26
  180.2809 9 9
  205.0772 13 13
  247.0880 30 30
  256.2332 8 8
  265.0853 8 8
  457.3761 8 8
  462.2136 11 11
  604.7017 10 10
  879.5164 9 9
  923.4426 7 7
  923.4679 15 15
  934.4483 9 9
  941.5116 999 999
  942.5151 591 591
  943.5192 220 220
  944.4987 18 18
  1042.8663 7 7
//