ACCESSION: MSBNK-BS-BS003408
RECORD_TITLE: 3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.07)
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8394-1504.98
AC$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$FOCUSED_ION: PRECURSOR_M/Z 911.4591
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0010000009-8f2e196b9b1c150c96f8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  113.0197 5 5
  131.0271 4 4
  143.0282 3 3
  157.0052 3 3
  163.0549 3 3
  175.7070 2 2
  205.0613 13 13
  247.0676 6 6
  262.0012 3 3
  262.9191 3 3
  262.9910 3 3
  263.1171 3 3
  263.6127 3 3
  263.9332 3 3
  264.2148 3 3
  264.3081 3 3
  264.4071 3 3
  264.6395 3 3
  264.6632 4 4
  264.7210 3 3
  265.1795 3 3
  265.2202 3 3
  265.3936 3 3
  265.4456 3 3
  265.6057 3 3
  265.6877 3 3
  265.7758 3 3
  265.8707 4 4
  265.9411 3 3
  266.3273 4 4
  266.4143 3 3
  266.7727 3 3
  266.8371 3 3
  266.9291 3 3
  267.0302 3 3
  267.2493 4 4
  267.4643 3 3
  267.9254 4 4
  268.0032 3 3
  268.4171 3 3
  268.4915 4 4
  268.8284 3 3
  269.2806 3 3
  269.6016 3 3
  270.2095 3 3
  270.2938 3 3
  270.4369 3 3
  270.4887 4 4
  457.3433 4 4
  571.3729 2 2
  615.3602 15 15
  616.3693 3 3
  703.4041 7 7
  721.4170 3 3
  849.4589 8 8
  893.4421 18 18
  894.4559 3 3
  911.2216 3 3
  911.3214 3 3
  911.3499 6 6
  911.4591 999 999
  911.6513 5 5
  911.6768 3 3
  912.4588 192 192
  913.4623 52 52
  914.4642 9 9
//