MassBank Record: AC000744



 Oxaline; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000744
RECORD_TITLE: Oxaline; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 348.1084 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: splash10-0002-0009100000-335ea48c982eff10f9e9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 204.0512 C8H6N5O2+ -1.86 256.1325 C14H16N4O1+ 2.5 277.1084 C16H13N4O1+ 0.06 289.071 C16H9N4O2+ -3.42 305.1028 C17H13N4O2+ -1.61 316.0823 C17H10N5O2+ -1.85 317.0903 C17H11N5O2+ -1.29 330.098 C18H12N5O2+ -1.62 332.0888 C18H12N4O3+ -4.75 333.0967 C18H13N4O3+ -4.51 348.1084 C18H14N5O3+ -2.01 349.1162 C18H15N5O3+ -2.07 358.1652 C21H20N5O1+ -2.89 374.1605 C21H20N5O2+ -1.72 385.1531 C22H19N5O2+ -0.57 386.1603 C22H20N5O2+ -2.19 402.1553 C22H20N5O3+ -1.87 417.1787 C23H23N5O3+ -1.99 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 204.0516 374554.03125 32 256.1319 752186.5625 65 277.1084 389761.34375 33 289.072 592843.3125 51 305.1033 892822.6875 77 316.0829 805111.0 70 317.0907 606645.6875 52 330.0985 381902.8125 32 332.0904 3115035.5 273 333.0982 544601.625 47 348.1091 11328801.0 999 349.1169 2758780.25 242 358.1662 697436.1875 60 374.1611 1716154.25 150 385.1533 516939.1875 44 386.1611 2157066.75 189 402.1561 845760.375 73 417.1795 2327157.25 204 //

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