MassBank Record: AC000780



 Glandicoline B; 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: AC000780
RECORD_TITLE: Glandicoline B; 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$NAME: Glandicoline B CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-3H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indol-5-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H21N5O4 CH$EXACT_MASS: 419.15934 CH$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)O)O CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1 CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N CH$LINK: PUBCHEM CID:124079399 CH$LINK: CHEMSPIDER 58837808 CH$LINK: COMPTOX DTXSID20894029
AC$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 2.6 AC$CHROMATOGRAPHY: NAPS_RTI 643 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 261.0774 MS$FOCUSED_ION: PRECURSOR_M/Z 420.1661 MS$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-0090000000-657431e0296d7514dcf1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 106.0405 C5H4N3+ 5.02 107.0482 C5H5N3+ 3.79 108.0562 C5H6N3+ 5.37 162.0301 C7H4N3O2+ 1.93 206.0715 C13H8N3+ 1.11 207.0794 C13H9N3+ 1.46 233.0822 C14H9N4+ 0.14 234.0665 C14H8N3O1+ 1.36 234.0904 C14H10N4+ 1.73 235.0741 C14H9N3O1+ 0.39 235.0984 C14H11N4+ 2.47 261.0774 C15H9N4O1+ 1.23 262.0851 C15H10N4O1+ 0.75 263.093 C15H11N4O1+ 1.03 277.0721 C15H9N4O2+ 0.4 289.0722 C16H9N4O2+ 0.73 290.0789 C16H10N4O2+ -3.15 294.0751 C15H10N4O3+ 1.28 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 106.04 32882.92578125 34 107.0478 32697.310546875 34 108.0556 46898.828125 49 162.0298 37628.5234375 39 206.0713 99288.875 105 207.0791 79098.65625 84 233.0822 120330.7421875 128 234.0662 89897.5078125 95 234.09 177720.234375 190 235.074 38411.1484375 40 235.0978 35764.37109375 37 261.0771 928190.5 999 262.0849 88581.3125 94 263.0927 113420.4921875 121 277.072 51521.4921875 54 289.072 109446.234375 116 290.0798 32461.25390625 33 294.0747 86294.0 91 //

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