MassBank Record: AC000911



 Fumiquinazoline F; 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: AC000911
RECORD_TITLE: Fumiquinazoline F; 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$NAME: Fumiquinazoline F CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H18N4O2 CH$EXACT_MASS: 358.14297 CH$SMILES: C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 CH$IUPAC: InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1 CH$LINK: INCHIKEY SUVZUTHVKIBYOH-KPZWWZAWSA-N CH$LINK: PUBCHEM CID:10089772 CH$LINK: CHEMSPIDER 8179095 CH$LINK: KNAPSACK C00026523 CH$LINK: COMPTOX DTXSID30891847
AC$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 3.23 AC$CHROMATOGRAPHY: NAPS_RTI 960 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 130.0658 MS$FOCUSED_ION: PRECURSOR_M/Z 359.1497 MS$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: splash10-008i-0930000000-5ba2af64da8d8e9709c8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 115.055 C9H7+ 6.64 130.0658 C9H8N1+ 5.14 132.0453 C8H6N1O1+ 6.89 142.0659 C10H8N1+ 5.41 147.056 C8H7N2O1+ 4.86 170.0607 C11H8N1O1+ 3.87 173.0717 C10H9N2O1+ 4.4 185.072 C11H9N2O1+ 5.74 188.0826 C12H12O2+ -3.12 200.0828 C13H12O2+ -1.93 214.0617 C11H8N3O2+ 2.84 215.0702 C11H9N3O2+ 5.96 228.0777 C12H10N3O2+ 4.19 230.0933 C12H12N3O2+ 3.93 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 115.0542 11674.8681640625 47 130.0651 241917.609375 999 132.0444 9159.7998046875 36 142.0651 13912.287109375 56 147.0553 46527.07421875 191 170.06 49589.59765625 203 173.0709 206429.734375 852 185.0709 10795.564453125 43 188.0832 190800.59375 787 200.0832 116812.390625 481 214.0611 14878.2919921875 60 215.0689 12132.8037109375 49 228.0767 140725.296875 580 230.0924 46121.26171875 189 //

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