MassBank Record: BS002025



 Hex-hex-Polygalagenin (PUT); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure

ACCESSION: BS002025
RECORD_TITLE: Hex-hex-Polygalagenin (PUT); LC-ESI-QTOF; MS
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$NAME: Hex-hex-Polygalagenin (PUT) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C42H66O15 CH$EXACT_MASS: 810.4402 CH$SMILES: N/A CH$IUPAC: N/A
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 0.014 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$CHROMATOGRAPHY: RETENTION_TIME 818.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000000093-12f46e0c2eb978e5c61e PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 331.1820 27 27 331.6846 10 10 616.2759 80 80 616.7753 47 47 617.2753 16 16 647.3785 25 25 663.3713 14 14 809.4349 20 20 809.9310 12 12 845.4090 30 30 855.4387 999 999 856.4423 445 445 857.4435 162 162 858.4470 34 34 860.4299 39 39 860.9328 36 36 861.4309 16 16 899.4660 11 11 900.4574 11 11 923.4220 84 84 924.4252 41 41 927.3679 105 105 927.4963 92 92 928.3685 56 56 928.5010 36 36 929.3658 24 24 929.5005 16 16 941.4745 114 114 941.9728 16 16 942.4777 22 22 943.4766 31 31 1043.5100 18 18 1044.5001 10 10 1059.5173 15 15 1073.5150 13 13 1074.5194 28 28 1075.5190 23 23 1076.5227 12 12 1088.4990 10 10 1233.5582 65 65 1234.5541 42 42 1235.5526 17 17 //

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