ACCESSION: MSBNK-BS-BS003868
RECORD_TITLE: 3-Ara-GlcUA Soyasapogenol B; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.07.25)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Ara-GlcUA Soyasapogenol B
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₁H₆₆O₁₃
CH$EXACT_MASS: 766.4503
CH$SMILES: C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
CH$IUPAC: InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21?,22-,23+,24?,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,37+,38-,39+,40+,41+/m0/s1
CH$LINK: INCHIKEY LASVNNIDKPXXMG-JOBDLQHVSA-N
CH$LINK: PUBCHEM CID:10485315

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 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8445-1505.04
AC$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 1074.6 sec

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

PK$SPLASH: splash10-014i-0000000910-e82208ed71b4a3735258
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  487.3432 69 69
  488.3470 24 24
  666.0225 37 37
  765.4457 999 999
  766.4483 461 461
  767.4474 136 136
  768.4589 36 36
  833.4337 108 108
  834.4336 62 62
  835.4385 20 20
  883.3814 41 41
  884.3900 20 20
  895.4016 22 22
  901.4091 37 37
  902.4273 24 24
  911.5096 29 29
  969.4020 25 25
//