MassBank Record: AC000708



 Rubrofusarin; 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: AC000708
RECORD_TITLE: Rubrofusarin; 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 Culture of Fusarium graminearum from DAOM

CH$NAME: Rubrofusarin CH$NAME: Rubrafusarin CH$NAME: 5,6-Dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C15H12O5 CH$EXACT_MASS: 272.06846 CH$SMILES: CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3 CH$LINK: INCHIKEY FPNKCZKRICBAKG-UHFFFAOYSA-N CH$LINK: CAS 3567-00-8 CH$LINK: PUBCHEM CID:72537 CH$LINK: CHEMSPIDER 65436 CH$LINK: KNAPSACK C00002445 CH$LINK: COMPTOX DTXSID90189171
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$CHROMATOGRAPHY: RETENTION_TIME 2.52 AC$CHROMATOGRAPHY: NAPS_RTI 605 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 230.0566 MS$FOCUSED_ION: PRECURSOR_M/Z 273.0752 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$SPLASH: splash10-0089-0090000000-b4341b67fa2eb971be49 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 185.0591 C12H9O2+ -3.29 187.0384 C11H7O3+ -3.03 199.0748 C13H11O2+ -2.81 212.0462 C13H8O3+ -2.79 225.0538 C14H9O3+ -3.63 227.0696 C14H11O3+ -2.95 229.0488 C13H9O4+ -3.18 230.0566 C13H10O4+ -3.28 240.0409 C14H8O4+ -3.34 255.0643 C15H11O4+ -3.45 258.0515 C14H10O5+ -2.96 273.0748 C15H13O5+ -3.45 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 185.0597 1075815.875 36 187.039 1049305.625 35 199.0754 931799.5 31 212.0468 2507276.5 86 225.0546 1234654.25 41 227.0703 7153107.5 247 229.0495 1538242.375 52 230.0574 28805420.0 999 240.0417 1463161.0 49 255.0652 3401230.0 117 258.0523 8189780.5 283 273.0757 19276658.0 668 //

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