ACCESSION: MSBNK-AAFC-AC000165
RECORD_TITLE: Koninginin A; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 267.1947
MS$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$SPLASH: splash10-014j-0490000000-bab01010402f3a1870d3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0705 C6H9+ 7.55
  95.0854 C7H11+ -1.47
  107.0493 C7H7O1+ 1.44
  113.0963 C7H13O1+ 1.75
  119.0854 C9H11+ -1.18
  123.0798 C8H11O1+ -5.28
  125.0959 C8H13O1+ -1.61
  127.1115 C8H15O1+ -2.0
  133.0643 C9H9O1+ -3.74
  135.0801 C9H11O1+ -2.59
  147.08 C10H11O1+ -3.06
  155.1429 C10H19O1+ -1.02
  189.1632 C14H21+ -3.17
  203.1783 C15H23+ -5.67
  213.1625 C16H21+ -6.1
  221.1889 C15H25O1+ -5.04
  231.1733 C16H23O1+ -4.59
  249.1841 C16H25O2+ -3.31
  267.1947 C16H27O3+ -2.94
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0699 4517.02197265625 40
  95.0855 4070.060546875 36
  107.0491 16683.45703125 152
  113.0961 16586.537109375 152
  119.0855 22762.83984375 209
  123.0804 4385.1474609375 39
  125.0961 5418.994140625 48
  127.1118 14973.8583984375 137
  133.0648 9955.8115234375 90
  135.0804 4961.31640625 44
  147.0804 15180.716796875 139
  155.1431 11574.5498046875 105
  189.1638 19070.345703125 174
  203.1795 17655.865234375 161
  213.1638 9584.3076171875 87
  221.19 18108.57421875 166
  231.1744 39794.734375 366
  249.1849 104231.296875 960
  267.1955 108387.5390625 999
//