MassBank Record: BS002039



 Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 2) (Put); LC-ESI-QTOF; MS2; CE:55 eV; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: BS002039
RECORD_TITLE: Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 2) (Put); LC-ESI-QTOF; MS2; CE:55 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$NAME: Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 2) (Put) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C55H72O15 CH$EXACT_MASS: 972.4871 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$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 826.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 971.4816 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0000110009-e311381a863cf794fe74 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 99.0079 12 12 101.0228 15 15 113.0230 19 19 113.0260 4 4 119.0364 9 9 139.0014 3 3 423.3252 15 15 471.3446 144 144 472.3477 32 32 513.3576 14 14 567.3657 5 5 585.3780 139 139 586.3819 46 46 603.3884 19 19 629.3694 34 34 630.3705 14 14 747.4275 31 31 791.4156 10 10 809.4302 125 125 810.4335 41 41 971.4835 999 999 972.4575 6 6 972.4856 550 550 973.4881 141 141 974.4909 20 20 //

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