MassBank Record: AC000170



 Koninginin E; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000170
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE=10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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 283.1891 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$SPLASH: splash10-0fsi-0590000000-d661778f0a7d7d12ade3 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 85.1014 C6H13+ 2.44 113.0959 C7H13O1+ -1.79 135.0799 C9H11O1+ -4.07 137.0591 C8H9O2+ -4.44 153.0903 C9H13O2+ -4.65 155.1423 C10H19O1+ -4.89 237.1839 C15H25O2+ -4.32 247.1681 C16H23O2+ -4.74 265.1786 C16H25O3+ -4.65 283.1891 C16H27O4+ -4.58 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 85.1012 116994.109375 47 113.0961 340410.625 141 135.0804 1103206.125 460 137.0597 108305.2421875 44 153.091 1242767.25 518 155.1431 120989.40625 49 237.1849 135352.34375 55 247.1693 664676.6875 277 265.1798 1381038.375 576 283.1904 2390368.0 999 //