MassBank Record: AC000745



 Oxaline; 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: AC000745
RECORD_TITLE: Oxaline; 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 amphipolaria

CH$NAME: Oxaline CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C24H25N5O4 CH$EXACT_MASS: 447.19064 CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1 CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N CH$LINK: CAS 55623-37-5 CH$LINK: PUBCHEM CID:70698220 CH$LINK: CHEMSPIDER 10225680 CH$LINK: KNAPSACK C00011266
AC$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 2.73 AC$CHROMATOGRAPHY: NAPS_RTI 705 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 348.1085 MS$FOCUSED_ION: PRECURSOR_M/Z 448.1974 MS$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: splash10-00kk-0049000000-9aab6a371bbdea45f77d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 108.0558 C5H6N3+ 1.67 111.0554 C5H7N2O1+ 1.03 119.0241 C6H3N2O1+ 0.99 161.0455 C7H5N4O1+ -1.7 162.0297 C7H4N3O2+ -0.54 197.0706 C12H9N2O1+ -1.72 204.0512 C8H6N5O2+ -1.86 214.0735 C12H10N2O2+ -0.81 214.1223 C14H16N1O1+ -1.63 256.1327 C16H18N1O2+ -2.0 260.0928 C15H10N5+ -1.02 261.0764 C15H9N4O1+ -2.6 263.0923 C15H11N4O1+ -1.63 274.0842 C16H10N4O1+ -2.57 275.0918 C16H11N4O1+ -3.38 277.1089 C16H13N4O1+ 1.87 281.1281 C17H17N2O2+ -1.27 288.0873 C16H10N5O1+ -2.34 289.071 C16H9N4O2+ -3.42 305.1028 C17H13N4O2+ -1.61 306.0979 C16H12N5O2+ -2.08 316.0824 C17H10N5O2+ -1.53 317.0903 C17H11N5O2+ -1.29 318.0982 C17H12N5O2+ -1.06 320.114 C17H14N5O2+ -0.59 330.0978 C18H12N5O2+ -2.23 332.0887 C18H12N4O3+ -5.05 333.0868 C19H13N2O4+ -0.52 334.0937 C17H12N5O3+ 0.76 342.1345 C20H16N5O1+ -1.26 344.1496 C20H18N5O1+ -2.85 348.1085 C18H14N5O3+ -1.72 349.1162 C18H15N5O3+ -2.07 358.1654 C21H20N5O1+ -2.33 370.1298 C21H16N5O2+ -0.11 374.1606 C21H20N5O2+ -1.45 386.1602 C22H20N5O2+ -2.44 402.155 C22H20N5O3+ -2.62 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 108.0556 141920.828125 43 111.0553 113649.0 34 119.024 147684.703125 44 161.0458 162029.921875 49 162.0298 106258.171875 32 197.0709 298827.625 92 204.0516 438228.34375 135 214.0737 210553.203125 64 214.1226 497189.46875 153 256.1332 346484.125 106 260.0931 129000.8125 39 261.0771 431112.375 133 263.0927 260913.640625 80 274.0849 683893.75 211 275.0927 114042.78125 34 277.1084 662853.0 205 281.1285 124477.9765625 37 288.088 299552.6875 92 289.072 1840821.75 571 305.1033 653451.625 202 306.0985 178714.046875 54 316.0829 1443716.875 448 317.0907 1226020.5 380 318.0985 203818.53125 62 320.1142 285508.84375 87 330.0985 192025.0 58 332.0904 1266468.75 393 333.087 302513.5 93 334.0934 139666.40625 42 342.1349 163325.359375 49 344.1506 132654.5625 40 348.1091 3212631.25 999 349.1169 313008.6875 96 358.1662 445403.0625 137 370.1298 215511.84375 66 374.1611 804999.5625 249 386.1611 719905.25 223 402.1561 223829.375 68 //

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