ACCESSION: MSBNK-BS-BS001127
RECORD_TITLE: 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:54 eV; [M-H]-
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$NAME: 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 958.5137
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)CO
CH$IUPAC: InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23-,24+,25+,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
CH$LINK: INCHIKEY GOIICROVOYDKKG-RMOCACDQSA-N
CH$LINK: PUBCHEM CID:134733135

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 54 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 9.83028
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8451-1505.04
AC$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 789.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 957.5701
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000304900-9369c174585070d93e91
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  471.3429 431 431
  472.3481 179 179
  633.3990 512 512
  634.3991 181 181
  795.4498 999 999
  796.4531 430 430
//