ACCESSION: MSBNK-AAFC-AC000169
RECORD_TITLE: Koninginin A; LC-ESI-ITFT; MS2; CE: 45; 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 45(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$FOCUSED_ION: BASE_PEAK 107.0494
MS$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$SPLASH: splash10-0api-9610000000-0d575b9d55cd88210b0f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0549 C5H7+ 9.9
  71.0498 C4H7O1+ 9.2
  79.0547 C6H7+ 5.87
  81.0704 C6H9+ 6.32
  83.086 C6H11+ 5.54
  85.1015 C6H13+ 3.62
  91.0544 C7H7+ 1.8
  93.07 C7H9+ 1.2
  95.0855 C7H11+ -0.42
  97.0651 C6H9O1+ 3.11
  105.07 C8H9+ 1.07
  107.0494 C7H7O1+ 2.37
  109.0648 C7H9O1+ 0.02
  119.0853 C9H11+ -2.02
  123.0801 C8H11O1+ -2.84
  125.0596 C7H9O2+ -0.86
  133.0645 C9H9O1+ -2.24
  133.1004 C10H13+ -5.95
  147.08 C10H11O1+ -3.06
  205.1581 C14H21O1+ -2.97
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0186 1908.291015625 96
  57.0706 14238.5791015625 728
  67.0542 9081.419921875 464
  71.0491 3952.90673828125 201
  72.7288 2377.6376953125 120
  75.6318 2251.890869140625 114
  79.0542 10553.685546875 539
  79.9468 1978.48974609375 100
  81.0699 10163.00390625 519
  83.0855 1988.0048828125 100
  84.3005 2165.467529296875 109
  85.1012 4827.02978515625 246
  91.0542 9259.876953125 473
  93.0699 4185.60400390625 213
  94.4948 2344.008056640625 119
  95.0855 8371.134765625 427
  97.0648 2672.65283203125 135
  105.0699 4393.9931640625 224
  107.0491 19527.943359375 999
  109.0648 2147.69140625 108
  119.0855 9890.228515625 505
  121.7029 2104.739013671875 106
  123.0804 3538.869140625 180
  125.0597 2409.89404296875 122
  128.6339 2135.6982421875 108
  131.8267 2227.335693359375 113
  133.0648 11874.9775390625 607
  133.1012 2477.27587890625 125
  135.7872 2865.95556640625 145
  147.0804 4912.4189453125 250
  205.1587 3875.586181640625 197
  242.0745 2372.017578125 120
  249.1824 2601.806396484375 132
  251.6225 2115.875244140625 107
//