ACCESSION: MSBNK-BS-BS003409
RECORD_TITLE: 3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Rha-Ara-GlcUA-Soyasapogenol B
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₇H₇₆O₁₇
CH$EXACT_MASS: 912.5083
CH$SMILES: C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O
CH$IUPAC: InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY IBZLICPLPYSFNZ-NKWBMYJBSA-N
CH$LINK: PUBCHEM CID:134737391

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8797-2005.25
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 1072.8 sec

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

PK$SPLASH: splash10-03di-0000000009-654b00119b192ad99f90
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  795.4560 55 55
  796.4564 23 23
  911.5051 999 999
  912.5084 471 471
  913.5118 129 129
  914.5159 23 23
  957.5124 163 163
  958.5159 77 77
  959.5184 20 20
  979.4966 69 69
  980.5000 32 32
  981.4982 10 10
  1029.4434 19 19
  1047.4814 14 14
  1367.7645 13 13
  1368.2668 19 19
  1368.7649 16 16
  1824.0352 19 19
  1825.0358 27 27
  1826.0411 12 12
//