ACCESSION: MSBNK-AAFC-AC000166
RECORD_TITLE: Koninginin A; LC-ESI-ITFT; MS2; CE: 20; 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, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Koninginin A
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₂₈O₄
CH$EXACT_MASS: 284.19877
CH$SMILES: CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O
CH$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/t11-,12-,13-,14-,15+,16-/m0/s1
CH$LINK: INCHIKEY GBDGOAVPCDIMFE-SBOZNWLOSA-N
CH$LINK: CAS 125291-65-8
CH$LINK: PUBCHEM CID:10934979
CH$LINK: CHEMSPIDER 9110215
CH$LINK: KNAPSACK C00023951
CH$LINK: COMPTOX DTXSID60891815

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.5
AC$CHROMATOGRAPHY: NAPS_RTI 1129
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 249.1841
MS$FOCUSED_ION: PRECURSOR_M/Z 285.2055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-014j-0690000000-540f57e04e4e512f7da3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  85.1012 C6H13+ 0.09
  95.0854 C7H11+ -1.47
  107.0494 C7H7O1+ 2.37
  113.0596 C6H9O2+ -0.96
  113.0961 C7H13O1+ -0.02
  119.0852 C9H11+ -2.86
  123.0803 C8H11O1+ -1.22
  125.0959 C8H13O1+ -1.61
  127.1113 C8H15O1+ -3.57
  133.0642 C9H9O1+ -4.49
  135.0799 C9H11O1+ -4.07
  137.0958 C9H13O1+ -2.2
  147.08 C10H11O1+ -3.06
  151.075 C9H11O2+ -2.38
  155.1424 C10H19O1+ -4.24
  167.1426 C11H19O1+ -2.74
  189.1631 C14H21+ -3.7
  203.1785 C15H23+ -4.69
  213.1629 C16H21+ -4.22
  221.1893 C15H25O1+ -3.23
  231.1733 C16H23O1+ -4.59
  249.1841 C16H25O2+ -3.31
  267.1947 C16H27O3+ -2.94
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0706 2487.4833984375 34
  81.0699 4636.537109375 65
  85.1012 3387.28662109375 47
  95.0855 3128.94677734375 43
  107.0491 17940.244140625 255
  113.0597 4558.77294921875 64
  113.0961 16548.498046875 235
  119.0855 20990.5 299
  121.2632 2320.447509765625 32
  123.0804 4902.99658203125 69
  125.0961 3303.447021484375 46
  127.1118 12032.322265625 171
  133.0648 11406.7578125 162
  135.0804 4133.51953125 58
  137.0961 4262.423828125 60
  147.0804 13175.78515625 187
  151.0754 2939.857177734375 41
  155.1431 10343.7451171875 147
  167.1431 2824.55078125 39
  189.1638 11203.962890625 159
  203.1795 17253.56640625 246
  213.1638 10621.2568359375 151
  221.19 12773.662109375 181
  231.1744 31816.34765625 454
  249.1849 69831.546875 999
  267.1955 67742.7578125 969
  279.6932 2921.558349609375 40
//