MassBank Record: BS001154



 3-Ara-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:49 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001154
RECORD_TITLE: 3-Ara-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:49 eV; [M-H]-
DATE: 2017.12.01 (2014.12.12)
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$NAME: 3-Ara-28-Glu Hederagenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C41H66O13 CH$EXACT_MASS: 766.4503 CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7OC[C@@H]([C@@H]([C@H]7O)O)O CH$IUPAC: InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 CH$LINK: INCHIKEY UCVNVSOIAFGLPL-FBTWDWMFSA-N
AC$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 49 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 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$CHROMATOGRAPHY: RETENTION_TIME 926.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 811.4452 MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0000009000-b65607bb6e1ec086fd4f PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 603.3907 999 999 604.3940 327 327 605.3963 50 50 //

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