MassBank Record: AC000915



 Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000915
RECORD_TITLE: Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 379.1823 MS$FOCUSED_ION: PRECURSOR_M/Z 381.1316 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ 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: splash10-056r-0009000000-d936517f4c49c658b0bb PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 381.1337 C21H18N4O2Na1+ 3.96 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.7875 2280.9228515625 32 71.5569 2176.542236328125 31 100.9701 2398.452880859375 34 178.861 2408.161376953125 34 244.9535 2463.1142578125 35 267.7381 2823.732666015625 40 340.1514 13552.7978515625 200 358.1613 45400.27734375 673 363.1663 3858.9208984375 56 379.0207 3012.700439453125 43 379.1382 4239.953125 61 379.1823 67323.34375 999 381.1322 3605.04833984375 52 //

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