MassBank Record: AC000922



 4',5-bisdeoxy-dothistromin; 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: AC000922
RECORD_TITLE: 4',5-bisdeoxy-dothistromin; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: 4',5-bisdeoxy-dothistromin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H12O7 CH$EXACT_MASS: 340.05828 CH$SMILES: OC1=C(C(C2=C(O)C=CC=C2C3=O)=O)C3=CC(O4)=C1[C@@]5(O)[C@@H]4OCC5 CH$IUPAC: InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1 CH$LINK: INCHIKEY MFMARNFPIVNIHS-QZTJIDSGSA-N CH$LINK: COMPTOX DTXSID20894049 CH$LINK: PUBCHEM CID:137628450
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 3.37 AC$CHROMATOGRAPHY: NAPS_RTI 1055 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 323.0535 MS$FOCUSED_ION: PRECURSOR_M/Z 341.065 MS$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: splash10-00dj-0089000000-bc4dda94242a337a5f67 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 269.0432 C15H9O5+ -4.6 279.064 C17H11O4+ -4.23 283.0588 C16H11O5+ -4.56 295.0225 C16H7O6+ -4.05 295.0585 C17H11O5+ -5.39 323.0535 C18H11O6+ -4.64 341.0641 C18H13O7+ -4.29 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 269.0444 5165888.0 81 279.0652 5186390.5 82 283.0601 4449341.5 70 295.0237 19692514.0 315 295.0601 37058404.0 593 323.055 62302272.0 999 341.0656 9928429.0 158 //

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