MassBank Record: BS002027



 Hex-hexA-Mal-Hederagenin (PUT); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure

ACCESSION: BS002027
RECORD_TITLE: Hex-hexA-Mal-Hederagenin (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$NAME: Hex-hexA-Mal-Hederagenin (PUT) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C45H68O18 CH$EXACT_MASS: 896.4406 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 0.015 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$CHROMATOGRAPHY: RETENTION_TIME 870 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udj-0000002293-d78f43ccc87b80a7def4 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 404.2137 13 13 609.2814 16 16 609.7828 12 12 629.3699 222 222 630.3733 91 91 647.3792 93 93 648.3831 35 35 689.3892 301 301 689.8909 26 26 690.3927 133 133 691.3981 28 28 731.3994 32 32 757.3759 74 74 758.3747 33 33 770.4175 139 139 770.9198 122 122 771.4198 66 66 771.9251 24 24 791.4214 33 33 792.4123 69 69 792.9135 58 58 793.4169 40 40 793.9169 14 14 795.4514 80 80 796.4560 33 33 809.4324 13 13 822.4396 15 15 823.4474 10 10 823.9487 12 12 837.4265 120 120 838.4289 92 92 851.4434 999 999 851.9432 85 85 852.4462 493 493 852.9435 16 16 853.4493 138 138 854.4489 30 30 873.4380 85 85 873.9405 78 78 874.4433 42 42 874.9478 18 18 895.4308 428 428 895.9340 41 41 896.4351 220 220 897.4450 237 237 898.4484 109 109 899.4495 29 29 903.4664 14 14 903.9689 19 19 904.4691 38 38 904.9782 28 28 905.4793 15 15 907.4268 16 16 907.9354 13 13 926.4620 24 24 926.9623 19 19 927.4717 55 55 927.9740 25 25 928.4888 11 11 929.4255 10 10 929.9306 11 11 949.9796 25 25 950.4755 18 18 954.4622 28 28 954.9666 24 24 955.4897 79 79 956.4932 33 33 957.5031 58 58 958.5046 37 37 963.4194 145 145 964.4228 77 77 965.4211 19 19 976.4598 11 11 976.9681 12 12 995.3563 146 146 996.3561 95 95 997.3608 48 48 1003.5109 75 75 1004.5121 52 52 1007.5020 12 12 1025.3873 14 14 1031.4047 41 41 1035.3538 29 29 1075.4380 12 12 1093.3820 11 11 1219.5674 15 15 1343.6472 40 40 1344.1554 58 58 1344.6581 44 44 1345.1632 27 27 1345.6488 11 11 1375.1844 17 17 1375.6893 22 22 1376.1891 12 12 1394.1271 14 14 //

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