MassBank Record: AC000075



 Averufin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000075
RECORD_TITLE: Averufin; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Averufin CH$NAME: Averufine CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H16O7 CH$EXACT_MASS: 368.08959 CH$SMILES: C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O CH$IUPAC: InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 CH$LINK: INCHIKEY RYFFZJHGQCKWMV-YUNKPMOVSA-N CH$LINK: CAS 14016-29-6 CH$LINK: PUBCHEM CID:638296 CH$LINK: CHEMSPIDER 553843 CH$LINK: KNAPSACK C00000560 CH$LINK: COMPTOX DTXSID10891789
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$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 4.27 AC$CHROMATOGRAPHY: NAPS_RTI 1566 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 311.0544 MS$FOCUSED_ION: PRECURSOR_M/Z 369.0963 MS$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: splash10-03dr-0094000000-dbed28b80ea6ad04f9a9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 71.0498 C4H7O1+ 9.2 95.0131 C5H3O2+ 3.66 213.0542 C13H9O3+ -1.96 229.0492 C13H9O4+ -1.43 231.0283 C12H7O5+ -2.1 237.0541 C15H9O3+ -2.19 241.0491 C14H9O4+ -1.78 255.0646 C15H11O4+ -2.27 257.044 C14H9O5+ -1.7 265.0491 C16H9O4+ -1.61 269.0439 C15H9O5+ -2.0 283.0597 C16H11O5+ -1.38 285.0388 C15H9O6+ -1.92 286.0465 C15H10O6+ -2.36 293.0437 C17H9O5+ -2.52 299.0544 C16H11O6+ -2.01 311.0544 C17H11O6+ -1.93 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 71.0491 459715.5 39 95.0128 459884.21875 39 213.0546 1552374.25 135 229.0495 419097.71875 35 231.0288 658323.75 57 237.0546 502992.65625 43 241.0495 3022228.75 265 255.0652 538761.1875 46 257.0444 855707.875 74 265.0495 1024667.0625 89 269.0444 3002128.5 263 283.0601 1791668.25 156 285.0393 7725434.5 679 286.0472 396009.34375 33 293.0444 405788.90625 34 299.055 793082.5 68 311.055 11348415.0 999 //

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