MassBank Record: AC000173



 Koninginin E; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000173
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE=35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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 153.0904 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$SPLASH: splash10-0udr-2900000000-cf6b5588c913d591db2d PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0706 79.0546 C6H7+ 4.6 81.0704 C6H9+ 6.32 85.1015 C6H13+ 3.62 87.0443 C4H7O2+ 2.8 93.0701 C7H9+ 2.28 95.0857 C7H11+ 1.68 107.0492 C7H7O1+ 0.5 107.0856 C8H11+ 0.56 109.0648 C7H9O1+ 0.02 113.0959 C7H13O1+ -1.79 117.0698 C9H9+ -0.75 123.0439 C7H7O2+ -1.27 125.0594 C7H9O2+ -2.46 131.106 C7H15O2+ -5.06 135.0799 C9H11O1+ -4.07 137.0592 C8H9O2+ -3.71 149.0594 C9H9O2+ -2.07 153.0904 C9H13O2+ -4.0 155.1424 C10H19O1+ -4.24 219.1734 C15H23O1+ -4.39 247.1682 C16H23O2+ -4.34 265.1789 C16H25O3+ -3.52 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 57.0706 65552.4921875 54 79.0542 61410.9375 50 81.0699 45225.9375 37 85.1012 452875.75 380 87.0441 55981.58203125 46 93.0699 44432.9375 36 95.0855 86455.7265625 71 107.0491 44495.89453125 36 107.0855 50761.75 41 109.0648 45351.0390625 37 113.0961 389891.5 327 117.0699 52448.9375 43 123.0441 50779.5546875 41 125.0597 77914.6328125 64 131.1067 53714.76171875 44 135.0804 539379.25 453 137.0597 166285.390625 139 149.0597 37964.01953125 31 153.091 1185575.625 999 155.1431 83134.46875 69 219.1744 72253.9765625 59 247.1693 85760.6953125 71 265.1798 42340.4453125 34 //