MassBank Record: AC000072



 Averufin; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000072
RECORD_TITLE: Averufin; LC-ESI-ITFT; MS2; CE=20; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Averufin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H16O7 CH$EXACT_MASS: 368.08959 CH$SMILES: CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O CH$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 CH$LINK INCHIKEY: RYFFZJHGQCKWMV-UHFFFAOYSA-N CH$LINK: CAS 14016-29-6 CH$LINK: PUBCHEM CID:131171 CH$LINK: CHEMSPIDER 553843 CH$LINK: KNAPSACK C00000560
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 4.3 AC$CHROMATOGRAPHY: NAPS_RTI 1449 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 311.0543 MS$FOCUSED_ION: PRECURSOR_M/Z 369.0963 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-03xr-0029000000-c617453c0b1c4544ebea PK$ANNOTATION: m/z tentative_formula mass error(ppm) 285.0388 C15H9O6+ -1.92 299.0544 C16H11O6+ -2.01 309.0391 C17H9O6+ -0.8 311.0543 C17H11O6+ -2.25 327.0856 C18H15O6+ -2.15 351.0856 C20H15O6+ -2.01 369.0961 C20H17O7+ -2.08 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 285.0393 4138707.5 331 299.055 3106955.5 248 309.0393 635517.875 50 311.055 12450356.0 999 327.0863 1981287.25 158 351.0863 2593377.5 207 369.0969 6554260.0 525 //