MassBank Record: AC000171



 Koninginin E; 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: AC000171
RECORD_TITLE: Koninginin E; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Koninginin E CH$NAME: (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H26O4 CH$EXACT_MASS: 282.18312 CH$SMILES: CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O CH$IUPAC: InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1 CH$LINK INCHIKEY: INHVGPIPHZJQOP-ZNMIVQPWSA-N CH$LINK: PUBCHEM CID:11426065 CH$LINK: CHEMSPIDER 9600941 CH$LINK: KNAPSACK C00023955
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 3.57 AC$CHROMATOGRAPHY: NAPS_RTI 1051 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 153.0903 MS$FOCUSED_ION: PRECURSOR_M/Z 283.1899 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0uyr-0980000000-970012e717ac3e4e7d7b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 85.1014 C6H13+ 2.44 107.0491 C7H7O1+ -0.43 113.0959 C7H13O1+ -1.79 115.0389 C5H7O3+ -0.57 131.1062 C7H15O2+ -3.54 135.0799 C9H11O1+ -4.07 137.0593 C8H9O2+ -2.98 153.0903 C9H13O2+ -4.65 155.1424 C10H19O1+ -4.24 219.1735 C15H23O1+ -3.93 229.1577 C16H21O1+ -4.41 237.1839 C15H25O2+ -4.32 247.1681 C16H23O2+ -4.74 265.1787 C16H25O3+ -4.28 283.1891 C16H27O4+ -4.58 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 85.1012 152249.21875 110 107.0491 45486.1796875 32 113.0961 410423.21875 299 115.039 49090.9375 34 131.1067 71017.4375 51 135.0804 1029803.0 753 137.0597 111325.109375 80 153.091 1363986.75 999 155.1431 135499.40625 98 219.1744 81837.8203125 58 229.1587 50555.51953125 36 237.1849 125415.9140625 90 247.1693 548608.5625 401 265.1798 1036077.1875 758 283.1904 1291676.375 945 //