ACCESSION: MSBNK-AAFC-AC000173
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 153.0904
MS$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$SPLASH: splash10-0udr-2900000000-2cf647e9eae2a56b01e5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0546 C6H7+ 4.6
  81.0704 C6H9+ 6.32
  85.1015 C6H13+ 3.62
  87.0443 C4H7O2+ 2.8
  93.0701 C7H9+ 2.28
  95.0857 C7H11+ 1.68
  107.0492 C7H7O1+ 0.5
  107.0856 C8H11+ 0.56
  109.0648 C7H9O1+ 0.02
  113.0959 C7H13O1+ -1.79
  117.0698 C9H9+ -0.75
  123.0439 C7H7O2+ -1.27
  125.0594 C7H9O2+ -2.46
  131.106 C7H15O2+ -5.06
  135.0799 C9H11O1+ -4.07
  137.0592 C8H9O2+ -3.71
  149.0594 C9H9O2+ -2.07
  153.0904 C9H13O2+ -4.0
  155.1424 C10H19O1+ -4.24
  219.1734 C15H23O1+ -4.39
  247.1682 C16H23O2+ -4.34
  265.1789 C16H25O3+ -3.52
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0706 65552.4921875 54
  79.0542 61410.9375 50
  81.0699 45225.9375 37
  85.1012 452875.75 380
  87.0441 55981.58203125 46
  93.0699 44432.9375 36
  95.0855 86455.7265625 71
  107.0491 44495.89453125 36
  107.0855 50761.75 41
  109.0648 45351.0390625 37
  113.0961 389891.5 327
  117.0699 52448.9375 43
  123.0441 50779.5546875 41
  125.0597 77914.6328125 64
  131.1067 53714.76171875 44
  135.0804 539379.25 453
  137.0597 166285.390625 139
  149.0597 37964.01953125 31
  153.091 1185575.625 999
  155.1431 83134.46875 69
  219.1744 72253.9765625 59
  247.1693 85760.6953125 71
  265.1798 42340.4453125 34
//