ACCESSION: MSBNK-AAFC-AC000171
RECORD_TITLE: Koninginin E; 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$NAME: Koninginin E
CH$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$LINK: CAS 154631-25-1
CH$LINK: PUBCHEM CID:11426065
CH$LINK: CHEMSPIDER 9600941
CH$LINK: KNAPSACK C00023955
CH$LINK: COMPTOX DTXSID00891814

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$CHROMATOGRAPHY: RETENTION_TIME 3.57
AC$CHROMATOGRAPHY: NAPS_RTI 1170
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 153.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 283.1899
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$SPLASH: splash10-0uyr-0980000000-349cb8df92f57f12e051
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.1014 C6H13+ 2.44
  107.0491 C7H7O1+ -0.43
  113.0959 C7H13O1+ -1.79
  115.0389 C5H7O3+ -0.57
  131.1062 C7H15O2+ -3.54
  135.0799 C9H11O1+ -4.07
  137.0593 C8H9O2+ -2.98
  153.0903 C9H13O2+ -4.65
  155.1424 C10H19O1+ -4.24
  219.1735 C15H23O1+ -3.93
  229.1577 C16H21O1+ -4.41
  237.1839 C15H25O2+ -4.32
  247.1681 C16H23O2+ -4.74
  265.1787 C16H25O3+ -4.28
  283.1891 C16H27O4+ -4.58
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  85.1012 152249.21875 110
  107.0491 45486.1796875 32
  113.0961 410423.21875 299
  115.039 49090.9375 34
  131.1067 71017.4375 51
  135.0804 1029803.0 753
  137.0597 111325.109375 80
  153.091 1363986.75 999
  155.1431 135499.40625 98
  219.1744 81837.8203125 58
  229.1587 50555.51953125 36
  237.1849 125415.9140625 90
  247.1693 548608.5625 401
  265.1798 1036077.1875 758
  283.1904 1291676.375 945
//