ACCESSION: MSBNK-AAFC-AC000172
RECORD_TITLE: Koninginin E; 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, 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 30(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$SPLASH: splash10-0udr-1910000000-3c7f56847070dfed71e3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0545 C6H7+ 3.34
  85.1015 C6H13+ 3.62
  87.0443 C4H7O2+ 2.8
  95.0857 C7H11+ 1.68
  107.0492 C7H7O1+ 0.5
  107.0855 C8H11+ -0.37
  113.0959 C7H13O1+ -1.79
  123.0439 C7H7O2+ -1.27
  125.0593 C7H9O2+ -3.26
  131.1062 C7H15O2+ -3.54
  135.0799 C9H11O1+ -4.07
  137.0592 C8H9O2+ -3.71
  153.0903 C9H13O2+ -4.65
  155.1423 C10H19O1+ -4.89
  219.1734 C15H23O1+ -4.39
  237.1838 C15H25O2+ -4.74
  247.1681 C16H23O2+ -4.74
  265.1786 C16H25O3+ -4.65
  283.189 C16H27O4+ -4.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0705 60785.67578125 37
  79.0542 51488.35546875 31
  85.1012 440635.53125 281
  87.0441 57688.10546875 35
  95.0855 80033.4375 50
  107.0491 68340.9453125 42
  107.0855 56636.4765625 35
  113.0961 539034.25 344
  123.0441 63640.1875 39
  125.0597 63529.90234375 39
  131.1067 80010.40625 50
  135.0804 825576.375 527
  137.0597 194815.625 123
  153.091 1560865.875 999
  155.1431 119878.1484375 75
  219.1744 88577.140625 55
  237.1849 61037.61328125 38
  247.1693 235346.671875 149
  265.1798 169378.578125 107
  283.1904 87182.34375 54
//