ACCESSION: MSBNK-BS-BS001107
RECORD_TITLE: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.06.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₄H₈₄O₂₁
CH$EXACT_MASS: 1068.5505
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)OC6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)C(=O)O
CH$IUPAC: InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
CH$LINK: INCHIKEY ONAAMCDHQSWPDU-NVXZJFILSA-N
CH$LINK: PUBCHEM CID:134755720

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8456-1505.06
AC$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 1143.6 sec

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

PK$SPLASH: splash10-014i-9300000000-49f47f33e05720b482bf
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  128.0098 21 21
  939.4911 23 23
  1067.5453 999 999
  1068.5475 632 632
  1069.5507 233 233
  1070.5497 64 64
  1071.5426 22 22
  1083.5406 37 37
  1084.5359 27 27
  1103.5262 22 22
  1113.5499 338 338
  1114.5526 216 216
  1115.5549 84 84
  1116.5557 27 27
  1135.5328 53 53
  1136.5331 36 36
  1185.4851 26 26
  1196.5607 40 40
  1197.5570 27 27
//