MassBank Record: AC000174



 Koninginin E; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000174
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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$SPLASH: splash10-0ug0-7900000000-c97785433bcf52191029 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 53.0029 55.0186 55.0549 57.0705 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 71.0496 C4H7O1+ 6.39 79.0546 C6H7+ 4.6 81.034 C5H5O1+ 6.24 81.0703 C6H9+ 5.08 83.0493 C5H7O1+ 1.85 85.1015 C6H13+ 3.62 87.0444 C4H7O2+ 3.95 89.0599 C4H9O2+ 2.16 91.0545 C7H7+ 2.9 93.07 C7H9+ 1.2 95.0128 C5H3O2+ 0.51 95.0493 C6H7O1+ 1.62 95.0856 C7H11+ 0.63 97.0651 C6H9O1+ 3.11 105.0698 C8H9+ -0.84 107.0491 C7H7O1+ -0.43 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 113.0961 C7H13O1+ -0.02 117.0697 C9H9+ -1.61 119.0491 C8H7O1+ -0.39 121.0641 C8H9O1+ -5.77 121.1011 C9H13+ -0.76 123.0437 C7H7O2+ -2.89 125.0594 C7H9O2+ -2.46 131.0853 C10H11+ -1.83 135.08 C9H11O1+ -3.33 137.0593 C8H9O2+ -2.98 143.0698 C7H11O3+ -3.29 149.0958 C10H13O1+ -2.03 153.0904 C9H13O2+ -4.0 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 53.0029 15173.6357421875 33 55.0186 59786.88671875 134 55.0549 15420.970703125 34 57.0705 98837.9375 223 67.0542 40440.046875 90 69.0699 39469.0859375 88 71.0491 20698.087890625 45 79.0542 109246.5703125 247 81.0335 18548.91015625 41 81.0699 72739.2109375 164 83.0491 16985.97265625 37 85.1012 199684.546875 452 87.0441 33522.07421875 75 89.0597 25328.68359375 56 91.0542 36623.15625 82 93.0699 68772.0 155 95.0128 17190.46484375 38 95.0491 69962.5390625 157 95.0855 64664.6171875 145 97.0648 23202.7265625 51 105.0699 18172.802734375 40 107.0491 63270.58984375 142 107.0855 53766.13671875 121 109.0648 67454.75 152 113.0961 72474.78125 163 117.0699 50610.19140625 113 119.0491 22606.015625 50 121.0648 17772.55078125 39 121.1012 14434.9423828125 31 123.0441 36410.328125 81 125.0597 132550.6875 299 131.0855 21765.44921875 48 135.0804 160312.546875 362 137.0597 79657.75 179 143.0703 38946.265625 87 149.0961 16292.1962890625 35 153.091 440430.46875 999 //