MassBank Record: AC000909



 Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000909
RECORD_TITLE: Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 228.0776 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: splash10-003r-0390000000-af5cf1b6537e25a82785 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 130.0658 C9H8N1+ 5.14 170.0607 C11H8N1O1+ 3.87 188.0824 C10H10N3O1+ 3.01 200.0823 C11H10N3O1+ 2.33 228.0776 C12H10N3O2+ 3.75 230.0933 C12H12N3O2+ 3.93 359.1516 C21H19N4O2+ 3.76 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 130.0651 433737.4375 494 170.06 80037.625 90 188.0818 51124.98046875 57 200.0818 36118.97265625 40 228.0767 875730.5 999 230.0924 497816.34375 567 359.1502 85046.3984375 96 //

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