MassBank Record: AC000166



 Koninginin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000166
RECORD_TITLE: Koninginin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Koninginin A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H28O4 CH$EXACT_MASS: 284.19877 CH$SMILES: CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O CH$IUPAC: InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-/m0/s1 CH$LINK: INCHIKEY GBDGOAVPCDIMFE-SBOZNWLOSA-N CH$LINK: CAS 125291-65-8 CH$LINK: PUBCHEM CID:10934979 CH$LINK: CHEMSPIDER 9110215 CH$LINK: KNAPSACK C00023951 CH$LINK: COMPTOX DTXSID60891815
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 AC$CHROMATOGRAPHY: NAPS_RTI 1129 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 249.1841 MS$FOCUSED_ION: PRECURSOR_M/Z 285.2055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-014j-0690000000-540f57e04e4e512f7da3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0702 C6H9+ 3.85 85.1012 C6H13+ 0.09 95.0854 C7H11+ -1.47 107.0494 C7H7O1+ 2.37 113.0596 C6H9O2+ -0.96 113.0961 C7H13O1+ -0.02 119.0852 C9H11+ -2.86 123.0803 C8H11O1+ -1.22 125.0959 C8H13O1+ -1.61 127.1113 C8H15O1+ -3.57 133.0642 C9H9O1+ -4.49 135.0799 C9H11O1+ -4.07 137.0958 C9H13O1+ -2.2 147.08 C10H11O1+ -3.06 151.075 C9H11O2+ -2.38 155.1424 C10H19O1+ -4.24 167.1426 C11H19O1+ -2.74 189.1631 C14H21+ -3.7 203.1785 C15H23+ -4.69 213.1629 C16H21+ -4.22 221.1893 C15H25O1+ -3.23 231.1733 C16H23O1+ -4.59 249.1841 C16H25O2+ -3.31 267.1947 C16H27O3+ -2.94 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 57.0706 2487.4833984375 34 81.0699 4636.537109375 65 85.1012 3387.28662109375 47 95.0855 3128.94677734375 43 107.0491 17940.244140625 255 113.0597 4558.77294921875 64 113.0961 16548.498046875 235 119.0855 20990.5 299 121.2632 2320.447509765625 32 123.0804 4902.99658203125 69 125.0961 3303.447021484375 46 127.1118 12032.322265625 171 133.0648 11406.7578125 162 135.0804 4133.51953125 58 137.0961 4262.423828125 60 147.0804 13175.78515625 187 151.0754 2939.857177734375 41 155.1431 10343.7451171875 147 167.1431 2824.55078125 39 189.1638 11203.962890625 159 203.1795 17253.56640625 246 213.1638 10621.2568359375 151 221.19 12773.662109375 181 231.1744 31816.34765625 454 249.1849 69831.546875 999 267.1955 67742.7578125 969 279.6932 2921.558349609375 40 //

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