ACCESSION: MSBNK-BS-BS001129
RECORD_TITLE: 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR); LC-ESI-QTOF; MS2; CE:53 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 53 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
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$FOCUSED_ION: PRECURSOR_M/Z 939.4902
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000l-0000000009-5396a41a4afa0a614e61
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  99.0082 23 23
  101.0238 23 23
  103.0396 6 6
  112.0164 2 2
  113.0238 30 30
  115.0027 1 1
  115.0396 9 9
  119.0347 10 10
  125.0223 1 1
  131.0348 14 14
  139.0035 9 9
  143.0347 19 19
  144.0388 1 1
  145.0498 2 2
  157.0142 13 13
  161.0456 7 7
  163.0605 24 24
  205.0715 29 29
  206.0733 1 1
  231.0515 1 1
  247.0825 12 12
  257.0673 2 2
  265.0947 2 2
  277.4310 1 1
  307.1030 1 1
  325.1134 1 1
  391.2983 11 11
  392.3015 1 1
  407.3320 32 32
  408.3335 8 8
  435.3262 4 4
  455.3507 12 12
  456.3530 2 2
  569.3832 1 1
  595.3590 5 5
  596.3691 1 1
  613.3729 28 28
  614.3747 8 8
  731.4373 14 14
  732.4407 1 1
  749.4422 3 3
  793.4273 1 1
  877.4924 16 16
  878.4982 7 7
  921.4828 28 28
  922.4843 13 13
  923.4889 2 2
  939.4955 999 999
  939.6485 1 1
  940.3956 1 1
  940.4988 515 515
  941.5010 145 145
  942.5013 24 24
//