MassBank Record: AC000689



 Herqueichrysin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000689
RECORD_TITLE: Herqueichrysin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Herqueichrysin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H20O6 CH$EXACT_MASS: 356.12598 CH$SMILES: CC1C(C2=C(O1)C3=C4C(=C2O)C(=CC(=O)C4=C(C(=C3O)O)OC)C)(C)C CH$IUPAC: InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3 CH$LINK: INCHIKEY RFUGLBPILINWDW-UHFFFAOYSA-N CH$LINK: CAS 35943-23-8 CH$LINK: PUBCHEM CID:304248 CH$LINK: CHEMSPIDER 269041 CH$LINK: KNAPSACK C00018835
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 4.35 AC$CHROMATOGRAPHY: NAPS_RTI 1612 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 327.0873 MS$FOCUSED_ION: PRECURSOR_M/Z 357.1327 MS$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: splash10-004i-0029000000-bdb11f96dd0ed207b6fa PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 258.0531 C14H10O5+ 3.24 286.048 C15H10O6+ 2.89 299.056 C16H11O6+ 3.34 299.0924 C17H15O5+ 3.36 300.064 C16H12O6+ 3.91 301.0716 C16H13O6+ 3.15 309.0767 C18H13O5+ 3.1 313.0716 C17H13O6+ 3.03 327.0873 C18H15O6+ 3.05 357.1347 C20H21O6+ 4.03 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 258.0523 1944357.25 31 286.0472 6454801.5 108 299.055 4048004.25 67 299.0914 7769582.0 130 300.0628 1958183.875 32 301.0707 5212242.5 87 309.0757 2290745.75 37 313.0707 8650555.0 145 327.0863 59186640.0 999 357.1333 1986888.0 32 //

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