MassBank Record: BS002018



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

ACCESSION: BS002018
RECORD_TITLE: Hex-hex-hex-Mal-Bayogenin (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$NAME: Hex-hex-hex-Mal-Bayogenin (PUT) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C51H80O23 CH$EXACT_MASS: 1060.5090 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$CHROMATOGRAPHY: RETENTION_TIME 771.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-066r-9000000011-dddca120391b590ccfdf PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 240.0426 26 26 283.0605 103 103 284.0634 21 21 405.2198 50 50 405.7214 22 22 491.2479 10 10 536.2513 25 25 556.0020 51 51 574.2791 21 21 574.7819 10 10 624.2711 20 20 624.7693 12 12 809.4316 306 306 810.4330 127 127 853.4567 196 196 854.4605 92 92 855.4488 31 31 867.4366 186 186 868.4355 112 112 869.4414 22 22 911.4281 33 33 912.4305 17 17 941.5013 16 16 955.4915 52 52 956.4844 27 27 963.4689 35 35 963.9756 35 35 972.9907 10 10 973.4920 25 25 974.4992 31 31 985.4517 10 10 986.0081 14 14 987.4815 13 13 993.5010 101 101 993.9998 116 116 994.4944 80 80 994.9948 57 57 995.4950 27 27 1007.4445 10 10 1007.4868 42 42 1007.9985 41 41 1008.4938 20 20 1015.5084 905 905 1016.0052 151 151 1016.5117 542 542 1017.0057 68 68 1017.4987 490 490 1018.4944 221 221 1019.4940 83 83 1029.4976 29 29 1029.9999 11 11 1037.5088 75 75 1038.0090 80 80 1038.5013 80 80 1038.9924 61 61 1039.4774 58 58 1039.5038 16 16 1040.4827 13 13 1041.4825 16 16 1043.5077 74 74 1044.5072 28 28 1059.4998 999 999 1060.0077 75 75 1060.5015 632 632 1061.0167 36 36 1061.5096 281 281 1062.5094 100 100 1071.4098 13 13 1073.5151 47 47 1074.4170 10 10 1074.5259 33 33 1081.5245 21 21 1082.0359 23 23 1082.5082 38 38 1082.5404 31 31 1083.0156 12 12 1083.0452 38 38 1083.4928 63 63 1083.5305 14 14 1085.4767 108 108 1086.4744 62 62 1087.4841 74 74 1088.4906 45 45 1089.4144 84 84 1089.5223 13 13 1090.4225 53 53 1091.4264 33 33 1105.5548 15 15 1112.4011 15 15 1127.4874 53 53 1128.4849 56 56 1129.4856 24 24 1141.5182 12 12 1149.5651 14 14 1159.4213 127 127 1160.4250 82 82 1161.4246 33 33 1195.4708 39 39 1221.4956 22 22 1222.4946 10 10 //

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