ACCESSION: MSBNK-AAFC-AC000167
RECORD_TITLE: Koninginin A; 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$NAME: Koninginin A
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.5
AC$CHROMATOGRAPHY: NAPS_RTI 1129
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 107.0491
MS$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$SPLASH: splash10-0aps-4920000000-e7bd5e08434d3348bcd6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  71.0497 C4H7O1+ 7.8
  79.0547 C6H7+ 5.87
  81.0702 C6H9+ 3.85
  85.1015 C6H13+ 3.62
  91.0542 C7H7+ -0.4
  93.0699 C7H9+ 0.13
  95.0856 C7H11+ 0.63
  97.0649 C6H9O1+ 1.05
  99.0443 C5H7O2+ 2.46
  105.07 C8H9+ 1.07
  107.0491 C7H7O1+ -0.43
  109.0647 C7H9O1+ -0.9
  109.1011 C8H13+ -0.84
  113.0598 C6H9O2+ 0.81
  113.0958 C7H13O1+ -2.67
  119.0853 C9H11+ -2.02
  121.0647 C8H9O1+ -0.81
  123.0803 C8H11O1+ -1.22
  123.1169 C9H15+ 0.45
  125.0598 C7H9O2+ 0.74
  125.0961 C8H13O1+ -0.02
  127.1114 C8H15O1+ -2.78
  133.0643 C9H9O1+ -3.74
  133.101 C10H13+ -1.44
  135.0797 C9H11O1+ -5.55
  137.0958 C9H13O1+ -2.2
  147.08 C10H11O1+ -3.06
  151.0748 C9H11O2+ -3.71
  155.1432 C10H19O1+ 0.92
  161.0969 C11H13O1+ 4.95
  189.1633 C14H21+ -2.64
  203.1793 C15H23+ -0.75
  205.1582 C14H21O1+ -2.49
  221.1893 C15H25O1+ -3.23
  231.1735 C16H23O1+ -3.73
  249.1841 C16H25O2+ -3.31
  267.1943 C16H27O3+ -4.44
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.0705 13109.390625 470
  67.0542 8055.87646484375 288
  71.0491 3376.384033203125 120
  79.0542 10016.814453125 358
  79.9818 2118.964111328125 75
  81.0699 5132.52734375 183
  83.2847 2133.1806640625 75
  85.1012 14570.9453125 522
  86.6458 2074.44775390625 73
  86.9962 2012.0718994140625 71
  91.0542 3342.3896484375 119
  93.0699 4270.3330078125 152
  95.0855 14302.1640625 513
  97.0648 2385.541748046875 84
  99.0441 3431.244873046875 122
  105.0699 4186.31591796875 149
  107.0491 27825.16015625 999
  109.0648 2371.08056640625 84
  109.1012 9635.474609375 345
  113.0597 4079.08984375 145
  113.0961 11027.9384765625 395
  119.0855 20469.734375 734
  119.9072 2198.739501953125 78
  121.0648 2317.057861328125 82
  123.0804 13420.2763671875 481
  123.1168 3434.216552734375 122
  125.0597 2609.570068359375 92
  125.0961 11236.5234375 402
  127.1118 11280.548828125 404
  133.0648 18117.810546875 650
  133.1012 3001.541259765625 106
  135.0804 4378.12841796875 156
  137.0961 4135.9521484375 147
  147.0804 5231.83740234375 187
  151.0754 4123.68408203125 147
  155.1431 7389.79443359375 264
  155.999 2160.30859375 76
  161.0961 2550.43408203125 90
  172.7221 2255.159423828125 80
  189.1638 12976.6640625 465
  203.1795 9945.4482421875 356
  205.1587 3767.865234375 134
  221.19 5518.275390625 197
  231.1744 12769.6474609375 457
  249.1849 23291.908203125 836
  267.1955 4986.49267578125 178
//