MassBank Record: AC000165



 Koninginin A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)