ACCESSION: MSBNK-BS-BS001106
RECORD_TITLE: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.11.20)
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 0.024
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.852-2005.31
AC$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$SPLASH: splash10-014i-9400000000-d6c2e7bc4b358094db22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  1067.544 999 999
  1068.547 623 623
  1069.549 215 215
  1070.552 56 56
  1083.538 59 59
  1084.545 49 49
  1113.549 482 482
  1114.552 297 297
  1115.555 103 103
  1135.530 109 109
  1136.533 69 69
//