MassBank Record: AC000746



 Oxaline; 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: AC000746
RECORD_TITLE: Oxaline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.73 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 261.0764 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: splash10-03di-0492000000-69490a454a29759c538c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 69.0705 C5H9+ 8.86 81.0452 C4H5N2+ 5.87 93.0451 C5H5N2+ 4.04 106.0401 C5H4N3+ 1.24 107.0479 C5H5N3+ 0.99 108.0557 C5H6N3+ 0.74 111.0554 C5H7N2O1+ 1.03 118.0399 C6H4N3+ -0.58 119.024 C6H3N2O1+ 0.15 121.0396 C6H5N2O1+ -0.28 133.0507 C6H5N4+ -1.23 161.0453 C7H5N4O1+ -2.94 162.0294 C7H4N3O2+ -2.39 169.0756 C11H9N2+ -2.53 171.0548 C10H7N2O1+ -2.84 181.0882 C13H11N1+ -2.26 185.0706 C11H9N2O1+ -1.83 196.1117 C14H14N1+ -1.98 197.0706 C12H9N2O1+ -1.72 198.0657 C11H8N3O1+ -2.43 199.0482 C9H5N5O1+ -3.24 204.0512 C8H6N5O2+ -1.86 214.0733 C12H10N2O2+ -1.75 214.122 C14H16N1O1+ -3.04 219.0779 C14H9N3+ -5.47 233.0816 C14H9N4+ -2.44 234.0656 C14H8N3O1+ -2.49 234.0896 C14H10N4+ -1.68 235.0973 C14H11N4+ -2.21 245.0815 C14H13O4+ 2.73 246.0892 C14H14O4+ 2.2 260.0927 C15H10N5+ -1.4 261.0764 C15H9N4O1+ -2.6 262.084 C15H10N4O1+ -3.45 263.0921 C15H11N4O1+ -2.39 274.084 C16H10N4O1+ -3.3 275.0922 C16H11N4O1+ -1.93 277.1093 C18H15N1O2+ -1.57 288.0872 C16H10N5O1+ -2.69 289.071 C16H9N4O2+ -3.42 289.0964 C16H11N5O1+ 2.08 290.0771 C16H10N4O2+ -9.36 301.0708 C17H9N4O2+ -3.95 305.0921 C18H13N2O3+ 0.12 316.0822 C17H10N5O2+ -2.16 317.0899 C17H11N5O2+ -2.55 318.0975 C17H12N5O2+ -3.26 320.1139 C17H14N5O2+ -0.9 333.085 C17H11N5O3+ -1.86 342.1345 C20H16N5O1+ -1.26 344.1499 C20H18N5O1+ -1.98 348.1082 C18H14N5O3+ -2.58 358.1657 C21H20N5O1+ -1.49 374.1606 C21H20N5O2+ -1.45 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 69.0699 369942.15625 54 81.0447 1406985.375 211 93.0447 217303.375 31 106.04 673189.4375 100 107.0478 1274417.0 191 108.0556 1406129.75 211 111.0553 342599.59375 50 118.04 472532.625 70 119.024 1118675.375 167 121.0396 282796.4375 41 133.0509 356174.34375 52 161.0458 408034.375 60 162.0298 305639.5625 45 169.076 551471.75 82 171.0553 367000.71875 54 181.0886 639504.0 95 185.0709 253793.578125 37 196.1121 348979.15625 51 197.0709 996970.1875 149 198.0662 244120.671875 35 199.0488 280245.8125 41 204.0516 876718.625 131 214.0737 515530.53125 76 214.1226 1181298.75 177 219.0791 308651.46875 45 233.0822 352573.59375 52 234.0662 360275.90625 53 234.09 856313.6875 128 235.0978 362777.59375 53 245.0808 491978.125 73 246.0887 976317.375 146 260.0931 1207178.75 181 261.0771 6619550.5 999 262.0849 489544.0625 72 263.0927 890964.0625 133 274.0849 1618265.375 243 275.0927 313309.3125 46 277.1097 778718.5625 116 288.088 1016027.75 152 289.072 2551781.25 384 289.0958 616759.375 92 290.0798 370592.125 54 301.072 513527.6875 76 305.0921 321542.46875 47 316.0829 1820269.5 273 317.0907 2048107.25 308 318.0985 218833.515625 32 320.1142 216832.484375 31 333.0856 240734.21875 35 342.1349 368927.28125 54 344.1506 241189.515625 35 348.1091 385002.4375 57 358.1662 299256.90625 44 374.1611 238847.765625 35 //

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