MassBank Record: BS002013



 Hex-hex-Mal-Bayogenin (isomer 2) (PUT); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure

ACCESSION: BS002013
RECORD_TITLE: Hex-hex-Mal-Bayogenin (isomer 2) (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$NAME: Hex-hex-Mal-Bayogenin (isomer 2) (PUT) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C45H70O18 CH$EXACT_MASS: 898.4562 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$CHROMATOGRAPHY: RETENTION_TIME 811.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0000001091-0d1ee21993e342983ab3 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 556.0020 17 17 631.3853 50 50 632.3889 20 20 649.3940 43 43 650.4021 19 19 691.4074 118 118 692.4106 49 49 733.4127 18 18 759.3921 19 19 772.4349 36 36 772.9345 34 34 773.4335 19 19 794.4312 26 26 794.9312 13 13 811.4515 19 19 839.4440 51 51 840.4482 25 25 853.4611 999 999 853.9633 93 93 854.4632 501 501 854.9686 19 19 855.4664 151 151 856.4660 31 31 857.4556 17 17 875.4553 71 71 875.9563 67 67 876.4608 42 42 876.9691 17 17 882.4420 19 19 882.9475 22 22 897.4494 49 49 897.9515 31 31 898.4491 28 28 899.4623 121 121 900.4679 56 56 901.4684 20 20 909.4524 14 14 909.9520 14 14 920.4520 19 19 920.9506 16 16 921.4467 21 21 956.4739 10 10 957.4746 15 15 965.4368 84 84 966.4398 48 48 967.4397 16 16 997.3743 84 84 998.3776 49 49 999.3857 22 22 1027.4033 14 14 1033.4230 18 18 1346.6764 29 29 1347.1760 38 38 1347.6775 32 32 1348.1761 20 20 1348.6771 11 11 //

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