MassBank Record: AC000172



 Koninginin E; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000172
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE=30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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$SPLASH: splash10-0udr-1910000000-1a8b20a3c42f76edfeec PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 79.0545 C6H7+ 3.34 85.1015 C6H13+ 3.62 87.0443 C4H7O2+ 2.8 95.0857 C7H11+ 1.68 107.0492 C7H7O1+ 0.5 107.0855 C8H11+ -0.37 113.0959 C7H13O1+ -1.79 123.0439 C7H7O2+ -1.27 125.0593 C7H9O2+ -3.26 131.1062 C7H15O2+ -3.54 135.0799 C9H11O1+ -4.07 137.0592 C8H9O2+ -3.71 153.0903 C9H13O2+ -4.65 155.1423 C10H19O1+ -4.89 219.1734 C15H23O1+ -4.39 237.1838 C15H25O2+ -4.74 247.1681 C16H23O2+ -4.74 265.1786 C16H25O3+ -4.65 283.189 C16H27O4+ -4.93 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.0705 60785.67578125 37 79.0542 51488.35546875 31 85.1012 440635.53125 281 87.0441 57688.10546875 35 95.0855 80033.4375 50 107.0491 68340.9453125 42 107.0855 56636.4765625 35 113.0961 539034.25 344 123.0441 63640.1875 39 125.0597 63529.90234375 39 131.1067 80010.40625 50 135.0804 825576.375 527 137.0597 194815.625 123 153.091 1560865.875 999 155.1431 119878.1484375 75 219.1744 88577.140625 55 237.1849 61037.61328125 38 247.1693 235346.671875 149 265.1798 169378.578125 107 283.1904 87182.34375 54 //