MassBank Record: AC000774



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

ACCESSION: AC000774
RECORD_TITLE: Dehydrohistidyl-tryptophanyl-diketopiperazine; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 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 193.0722 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: splash10-0006-0900000000-bf0cb0469e5b44afcce9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 130.0655 C9H8N1+ 2.83 162.0302 C7H4N3O2+ 2.54 163.0614 C7H7N4O1+ -0.16 165.0768 C7H9N4O1+ -1.68 191.0563 C8H7N4O2+ -0.19 192.0646 C8H8N4O2+ 2.28 193.0722 C8H9N4O2+ 1.1 322.1308 C17H16N5O2+ 2.98 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 130.0651 27077.51171875 122 162.0298 22538.779296875 101 163.0614 9857.544921875 43 165.0771 16915.349609375 76 191.0563 11765.7958984375 52 192.0642 52061.59375 236 193.072 219640.15625 999 322.1298 27479.021484375 124 //

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