MassBank Record: AC000779



 Glandicoline B; 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: AC000779
RECORD_TITLE: Glandicoline B; 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$NAME: Glandicoline B CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.6 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-0091000000-75345ba4a2eb96e0f372 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 233.0821 C14H9N4+ -0.29 234.0664 C14H8N3O1+ 0.93 234.0897 C14H10N4+ -1.26 235.0744 C14H9N3O1+ 1.67 261.0774 C15H9N4O1+ 1.23 262.0852 C15H10N4O1+ 1.13 263.0929 C15H11N4O1+ 0.65 277.072 C15H9N4O2+ 0.04 289.0724 C16H9N4O2+ 1.43 290.0795 C16H10N4O2+ -1.08 306.099 C16H12N5O2+ 1.52 307.0817 C16H11N4O3+ -2.77 318.0751 C17H10N4O3+ 1.18 334.0941 C17H12N5O3+ 1.96 335.1025 C19H15N2O4+ -0.37 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 233.0822 32581.974609375 36 234.0662 41102.77734375 45 234.09 204844.453125 232 235.074 43233.890625 48 261.0771 877685.125 999 262.0849 105512.9296875 119 263.0927 119556.8359375 135 277.072 52268.2734375 58 289.072 538192.5 612 290.0798 138813.109375 157 306.0985 40090.6171875 44 307.0826 30845.673828125 34 318.0747 218305.265625 247 334.0934 70199.6015625 78 335.1026 55245.69140625 61 //

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