ACCESSION: MSBNK-BS-BS001128
RECORD_TITLE: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR)
CH$NAME: 3-Rha-Gal-GluA-Soyasaponenol E
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₆O₁₈
CH$EXACT_MASS: 940.5032
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(C(CC(C5)(C)C)=O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)O)C)O)O)CO)O)O)C(=O)O
CH$IUPAC: InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: INCHIKEY CROUPKILZUPLQA-SXXIBTJASA-N
CH$LINK: PUBCHEM CID:10440875

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 0.034
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$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 1123.2 sec

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

PK$SPLASH: splash10-000l-0000000009-69e8f3a3f2b419a78dff
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  939.333 1 1
  939.387 2 2
  939.496 999 999
  940.500 537 537
  941.503 141 141
  942.504 25 25
  975.471 9 9
  976.479 4 4
  977.471 4 4
  985.502 101 101
  986.504 47 47
  987.507 13 13
  1007.483 102 102
  1008.486 43 43
  1009.489 12 12
  1057.433 13 13
  1058.437 7 7
  1069.450 7 7
  1075.470 12 12
  1076.474 6 6
  1143.455 6 6
  1409.752 24 24
  1410.252 41 41
  1410.753 35 35
  1411.214 1 1
  1411.251 20 20
  1411.754 9 9
  1412.257 4 4
  1412.754 2 2
  1420.683 1 1
  1420.746 3 3
  1421.239 7 7
  1421.744 5 5
  1422.234 3 3
  1422.741 2 2
  1880.514 2 2
  1880.989 5 5
  1881.505 2 2
//