MassBank Record: AC000168



 Koninginin A; 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: AC000168
RECORD_TITLE: Koninginin A; 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$NAME: Koninginin A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H28O4 CH$EXACT_MASS: 284.19877 CH$SMILES: CCCCCCC1C2CCC3C(CCC(C3(O2)O1)O)O CH$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 CH$LINK INCHIKEY: GBDGOAVPCDIMFE-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:386851 CH$LINK: CHEMSPIDER 9110215 CH$LINK: KNAPSACK C00023951
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$CHROMATOGRAPHY: RETENTION_TIME 3.52 AC$CHROMATOGRAPHY: NAPS_RTI 1024 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 107.0492 MS$FOCUSED_ION: PRECURSOR_M/Z 285.2055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a4j-7910000000-63d9f4de9e99fcb98981 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 54.1058 54.3577 54.7629 57.0706 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 70.7227 71.0496 C4H7O1+ 6.39 73.2859 75.6932 79.0549 C6H7+ 8.4 81.0703 C6H9+ 5.08 84.9591 85.0652 C5H9O1+ 4.73 85.1015 C6H13+ 3.62 91.0545 C7H7+ 2.9 93.0703 C7H9+ 4.43 95.0859 C7H11+ 3.79 97.065 C6H9O1+ 2.08 105.0699 C8H9+ 0.11 107.0492 C7H7O1+ 0.5 109.0648 C7H9O1+ 0.02 109.1011 C8H13+ -0.84 113.0962 C7H13O1+ 0.87 117.07 C9H9+ 0.96 119.0852 C9H11+ -2.86 121.0653 C8H9O1+ 4.15 123.0803 C8H11O1+ -1.22 125.0587 C7H9O2+ -8.06 125.0958 C8H13O1+ -2.41 127.1116 C8H15O1+ -1.21 129.3605 133.0643 C9H9O1+ -3.74 133.1005 C10H13+ -5.2 137.0955 C9H13O1+ -4.39 147.0805 C10H11O1+ 0.34 155.1425 C10H19O1+ -3.6 189.1629 C14H21+ -4.76 205.1585 C14H21O1+ -1.02 221.1905 C15H25O1+ 2.2 249.1845 C16H25O2+ -1.7 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 54.1058 1765.397216796875 70 54.3577 1888.28564453125 75 54.7629 1766.3846435546875 70 57.0706 15082.1689453125 613 67.0542 8134.26611328125 330 69.0699 5058.79541015625 205 70.7227 2544.19140625 102 71.0491 3651.71630859375 147 73.2859 2125.650146484375 85 75.6932 1895.1607666015625 76 79.0542 7556.53564453125 306 81.0699 5441.81982421875 220 84.9591 2116.751708984375 85 85.0648 2476.271240234375 99 85.1012 10171.2294921875 413 91.0542 10860.78125 441 93.0699 3523.070068359375 142 95.0855 9041.806640625 367 97.0648 2193.8212890625 88 105.0699 3887.419921875 157 107.0491 24552.6484375 999 109.0648 3918.130126953125 158 109.1012 2589.419921875 104 113.0961 4029.3515625 163 117.0699 2097.0 84 119.0855 15986.3984375 650 121.0648 2711.89794921875 109 123.0804 8875.544921875 360 125.0597 2732.8505859375 110 125.0961 9526.287109375 386 127.1118 4046.40283203125 163 129.3605 2232.4072265625 89 133.0648 10361.0458984375 420 133.1012 2895.543212890625 116 137.0961 2298.142822265625 92 147.0804 9716.951171875 394 155.1431 3503.4453125 141 189.1638 5200.34716796875 210 205.1587 3958.252197265625 160 221.19 2820.120361328125 113 249.1849 14680.82421875 596 //