ACCESSION: MSBNK-AAFC-AC000170
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 283.1891
MS$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$SPLASH: splash10-0fsi-0590000000-de9f5e7d92af602fdfe6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.1014 C6H13+ 2.44
  113.0959 C7H13O1+ -1.79
  135.0799 C9H11O1+ -4.07
  137.0591 C8H9O2+ -4.44
  153.0903 C9H13O2+ -4.65
  155.1423 C10H19O1+ -4.89
  237.1839 C15H25O2+ -4.32
  247.1681 C16H23O2+ -4.74
  265.1786 C16H25O3+ -4.65
  283.1891 C16H27O4+ -4.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  85.1012 116994.109375 47
  113.0961 340410.625 141
  135.0804 1103206.125 460
  137.0597 108305.2421875 44
  153.091 1242767.25 518
  155.1431 120989.40625 49
  237.1849 135352.34375 55
  247.1693 664676.6875 277
  265.1798 1381038.375 576
  283.1904 2390368.0 999
//