ACCESSION: MSBNK-AAFC-AC000168
RECORD_TITLE: Koninginin A; 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$NAME: Koninginin A
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.5
AC$CHROMATOGRAPHY: NAPS_RTI 1129
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 107.0492
MS$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$SPLASH: splash10-0a4j-7910000000-a75b6cb35747e64a6c1a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0704 C5H9+ 7.41
  71.0496 C4H7O1+ 6.39
  79.0549 C6H7+ 8.4
  81.0703 C6H9+ 5.08
  85.0652 C5H9O1+ 4.73
  85.1015 C6H13+ 3.62
  91.0545 C7H7+ 2.9
  93.0703 C7H9+ 4.43
  95.0859 C7H11+ 3.79
  97.065 C6H9O1+ 2.08
  105.0699 C8H9+ 0.11
  107.0492 C7H7O1+ 0.5
  109.0648 C7H9O1+ 0.02
  109.1011 C8H13+ -0.84
  113.0962 C7H13O1+ 0.87
  117.07 C9H9+ 0.96
  119.0852 C9H11+ -2.86
  121.0653 C8H9O1+ 4.15
  123.0803 C8H11O1+ -1.22
  125.0587 C7H9O2+ -8.06
  125.0958 C8H13O1+ -2.41
  127.1116 C8H15O1+ -1.21
  133.0643 C9H9O1+ -3.74
  133.1005 C10H13+ -5.2
  137.0955 C9H13O1+ -4.39
  147.0805 C10H11O1+ 0.34
  155.1425 C10H19O1+ -3.6
  189.1629 C14H21+ -4.76
  205.1585 C14H21O1+ -1.02
  221.1905 C15H25O1+ 2.2
  249.1845 C16H25O2+ -1.7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  54.1058 1765.397216796875 70
  54.3577 1888.28564453125 75
  54.7629 1766.3846435546875 70
  57.0706 15082.1689453125 613
  67.0542 8134.26611328125 330
  69.0699 5058.79541015625 205
  70.7227 2544.19140625 102
  71.0491 3651.71630859375 147
  73.2859 2125.650146484375 85
  75.6932 1895.1607666015625 76
  79.0542 7556.53564453125 306
  81.0699 5441.81982421875 220
  84.9591 2116.751708984375 85
  85.0648 2476.271240234375 99
  85.1012 10171.2294921875 413
  91.0542 10860.78125 441
  93.0699 3523.070068359375 142
  95.0855 9041.806640625 367
  97.0648 2193.8212890625 88
  105.0699 3887.419921875 157
  107.0491 24552.6484375 999
  109.0648 3918.130126953125 158
  109.1012 2589.419921875 104
  113.0961 4029.3515625 163
  117.0699 2097.0 84
  119.0855 15986.3984375 650
  121.0648 2711.89794921875 109
  123.0804 8875.544921875 360
  125.0597 2732.8505859375 110
  125.0961 9526.287109375 386
  127.1118 4046.40283203125 163
  129.3605 2232.4072265625 89
  133.0648 10361.0458984375 420
  133.1012 2895.543212890625 116
  137.0961 2298.142822265625 92
  147.0804 9716.951171875 394
  155.1431 3503.4453125 141
  189.1638 5200.34716796875 210
  205.1587 3958.252197265625 160
  221.19 2820.120361328125 113
  249.1849 14680.82421875 596
//