MassBank Record: BS001125



 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001125
RECORD_TITLE: 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.06.03)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY GOIICROVOYDKKG-RMOCACDQSA-N
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8449-1505.05 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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0zfr-9000000005-51237a2d1f90d1c8d655 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 128.0100 61 61 795.4509 172 172 796.4523 83 83 957.5034 662 662 958.0049 217 217 958.5059 391 391 959.0061 65 65 959.5051 93 93 980.5085 44 44 981.0078 49 49 1003.5098 999 999 1004.5110 575 575 1005.5150 194 194 1006.5143 55 55 1071.4946 117 117 1072.5082 74 74 1073.5087 34 34 1075.4357 64 64 1076.4342 43 43 1086.5209 117 117 1087.5209 69 69 //

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