ACCESSION: MSBNK-BS-BS003407
RECORD_TITLE: 3-Rha-Ara-GlcUA-Soyasapogenol B; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 911.4587
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0010000009-aa33318b238be6f86ff1
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  174.4037 2 2
  174.6699 2 2
  174.8906 2 2
  177.2133 3 3
  261.5456 3 3
  262.8890 3 3
  263.4693 3 3
  263.6386 2 2
  263.7154 3 3
  263.7485 2 2
  263.8427 3 3
  263.8793 3 3
  263.9083 2 2
  263.9323 2 2
  264.0468 3 3
  264.0869 5 5
  264.2304 2 2
  264.3367 3 3
  264.6031 2 2
  264.7043 4 4
  264.7368 4 4
  264.8020 2 2
  264.9219 3 3
  264.9847 3 3
  265.0393 2 2
  265.0701 3 3
  265.1415 2 2
  265.2921 3 3
  265.4004 3 3
  265.4910 3 3
  265.7893 3 3
  265.8571 3 3
  266.1201 3 3
  266.2426 2 2
  266.5307 3 3
  266.5469 3 3
  266.5792 5 5
  266.6491 3 3
  266.6938 3 3
  266.7235 3 3
  266.7761 2 2
  266.8030 3 3
  266.9692 3 3
  267.0638 3 3
  267.1093 2 2
  267.1922 4 4
  267.3993 2 2
  267.5020 2 2
  267.5716 2 2
  267.6566 2 2
  267.7711 2 2
  267.8159 3 3
  267.8387 3 3
  268.0191 4 4
  268.1190 3 3
  268.1827 2 2
  268.4658 2 2
  268.8233 2 2
  269.3781 3 3
  269.9630 2 2
  615.3681 2 2
  893.4535 4 4
  911.3248 4 4
  911.4587 999 999
  911.6039 4 4
  911.6926 2 2
  912.4637 166 166
  912.5760 2 2
  913.4646 53 53
  914.4650 9 9
//