MassBank Record: AC000167



 Koninginin A; 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: AC000167
RECORD_TITLE: Koninginin A; 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$NAME: Koninginin A CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.52 AC$CHROMATOGRAPHY: NAPS_RTI 1024 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 107.0491 MS$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: splash10-0aps-4920000000-82c2ee7c9e166141e5a6 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.0705 67.0548 C5H7+ 8.41 71.0497 C4H7O1+ 7.8 79.0547 C6H7+ 5.87 79.9818 81.0702 C6H9+ 3.85 83.2847 85.1015 C6H13+ 3.62 86.6458 86.9962 91.0542 C7H7+ -0.4 93.0699 C7H9+ 0.13 95.0856 C7H11+ 0.63 97.0649 C6H9O1+ 1.05 99.0443 C5H7O2+ 2.46 105.07 C8H9+ 1.07 107.0491 C7H7O1+ -0.43 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 113.0598 C6H9O2+ 0.81 113.0958 C7H13O1+ -2.67 119.0853 C9H11+ -2.02 119.9072 121.0647 C8H9O1+ -0.81 123.0803 C8H11O1+ -1.22 123.1169 C9H15+ 0.45 125.0598 C7H9O2+ 0.74 125.0961 C8H13O1+ -0.02 127.1114 C8H15O1+ -2.78 133.0643 C9H9O1+ -3.74 133.101 C10H13+ -1.44 135.0797 C9H11O1+ -5.55 137.0958 C9H13O1+ -2.2 147.08 C10H11O1+ -3.06 151.0748 C9H11O2+ -3.71 155.1432 C10H19O1+ 0.92 155.999 161.0969 C11H13O1+ 4.95 172.7221 189.1633 C14H21+ -2.64 203.1793 C15H23+ -0.75 205.1582 C14H21O1+ -2.49 221.1893 C15H25O1+ -3.23 231.1735 C16H23O1+ -3.73 249.1841 C16H25O2+ -3.31 267.1943 C16H27O3+ -4.44 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 57.0705 13109.390625 470 67.0542 8055.87646484375 288 71.0491 3376.384033203125 120 79.0542 10016.814453125 358 79.9818 2118.964111328125 75 81.0699 5132.52734375 183 83.2847 2133.1806640625 75 85.1012 14570.9453125 522 86.6458 2074.44775390625 73 86.9962 2012.0718994140625 71 91.0542 3342.3896484375 119 93.0699 4270.3330078125 152 95.0855 14302.1640625 513 97.0648 2385.541748046875 84 99.0441 3431.244873046875 122 105.0699 4186.31591796875 149 107.0491 27825.16015625 999 109.0648 2371.08056640625 84 109.1012 9635.474609375 345 113.0597 4079.08984375 145 113.0961 11027.9384765625 395 119.0855 20469.734375 734 119.9072 2198.739501953125 78 121.0648 2317.057861328125 82 123.0804 13420.2763671875 481 123.1168 3434.216552734375 122 125.0597 2609.570068359375 92 125.0961 11236.5234375 402 127.1118 11280.548828125 404 133.0648 18117.810546875 650 133.1012 3001.541259765625 106 135.0804 4378.12841796875 156 137.0961 4135.9521484375 147 147.0804 5231.83740234375 187 151.0754 4123.68408203125 147 155.1431 7389.79443359375 264 155.999 2160.30859375 76 161.0961 2550.43408203125 90 172.7221 2255.159423828125 80 189.1638 12976.6640625 465 203.1795 9945.4482421875 356 205.1587 3767.865234375 134 221.19 5518.275390625 197 231.1744 12769.6474609375 457 249.1849 23291.908203125 836 267.1955 4986.49267578125 178 //