MassBank Record: AC000775



 Dehydrohistidyl-tryptophanyl-diketopiperazine; 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: AC000775
RECORD_TITLE: Dehydrohistidyl-tryptophanyl-diketopiperazine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Visagie, C. M.; Renaud, J. B.; Burgess, K. M. N.; Malloch, D. W.; Clark, D.; Ketch, L.; Urb, M.; Louis-Seize, G.; Assabgui, R.; Sumarah, M. W.; et al. Fifteen New Species of Penicillium. Persoonia - Molecular Phylogeny and Evolution of Fungi 2016, 36 (1), 247–80. DOI:10.3767/003158516x691627
COMMENT: CONFIDENCE Penicillium bissettii

CH$NAME: Dehydrohistidyl-tryptophanyl-diketopiperazine CH$NAME: (e)-3-(1h-imidazol-4-ylmethylene)-6-(1h-indol-3-ylmethyl)-2,5-piperazinedione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H15N5O2 CH$EXACT_MASS: 321.12256 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 CH$IUPAC: InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/b15-6+ CH$LINK: INCHIKEY ITXQTTPWGBFRNK-GIDUJCDVSA-N CH$LINK: PUBCHEM CID:51136281 CH$LINK: CHEMSPIDER 29215612 CH$LINK: COMPTOX DTXSID00894047
AC$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 2.17 AC$CHROMATOGRAPHY: NAPS_RTI 455 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 193.0723 MS$FOCUSED_ION: PRECURSOR_M/Z 322.1293 MS$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: splash10-0536-1900000000-b447c7968a4b78fa7172 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0454 C4H5N2+ 8.34 82.0529 C4H6N2+ 4.27 85.0404 C3H5N2O1+ 9.01 97.04 C4H5N2O1+ 3.77 106.0405 C5H4N3+ 5.02 108.0562 C5H6N3+ 5.37 109.0639 C5H7N3+ 4.16 110.0716 C5H8N3+ 2.98 120.0559 C6H6N3+ 2.33 130.0655 C9H8N1+ 2.83 137.0823 C6H9N4+ 0.96 162.0299 C7H4N3O2+ 0.69 163.0614 C7H7N4O1+ -0.16 165.0772 C7H9N4O1+ 0.74 192.0644 C8H8N4O2+ 1.24 193.0723 C8H9N4O2+ 1.62 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 69.0455 24933.6171875 186 81.0447 29982.921875 224 82.0525 4317.94921875 31 85.0396 16283.462890625 121 97.0396 8335.5673828125 61 106.04 12023.302734375 89 108.0556 47851.640625 359 109.0634 47555.94140625 357 110.0713 11249.0302734375 83 120.0556 18939.279296875 141 130.0651 68878.6484375 517 137.0822 12271.1552734375 91 162.0298 17107.38671875 127 163.0614 18420.13671875 137 165.0771 35565.55078125 266 192.0642 50678.36328125 380 193.072 132735.703125 999 //

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