MassBank Record: AC000840



 Trichodermamide A; 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: AC000840
RECORD_TITLE: Trichodermamide A; 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 corvianum

CH$NAME: Trichodermamide A CH$NAME: (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H20N2O9 CH$EXACT_MASS: 432.11685 CH$SMILES: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O)OC CH$IUPAC: InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20+/m1/s1 CH$LINK: INCHIKEY ZQOKLOPATOTAEE-OVCSSCHWSA-N CH$LINK: PUBCHEM CID:10982906 CH$LINK: CHEMSPIDER 9158107 CH$LINK: KNAPSACK C00045116 CH$LINK: COMPTOX DTXSID40894001
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$CHROMATOGRAPHY: RETENTION_TIME 2.8 AC$CHROMATOGRAPHY: NAPS_RTI 731 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 192.0657 MS$FOCUSED_ION: PRECURSOR_M/Z 433.1236 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$SPLASH: splash10-0007-3791000000-396f1f764a12bc88e83a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 123.0436 C7H7O2+ -3.71 192.0657 C10H10N1O3+ 0.97 197.0263 C15H3N1+ 1.51 220.0594 C11H10N1O4+ -4.65 221.0689 C11H11N1O4+ 2.94 248.056 C12H10N1O5+ 2.68 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0643 1985.4918212890625 63 55.6059 2069.737060546875 66 60.3487 2578.40625 82 74.1444 2484.5244140625 79 84.9332 2365.917724609375 75 89.2759 2326.4052734375 74 90.9772 3260.41357421875 104 108.9655 2372.055908203125 75 123.0441 2578.113525390625 82 192.0655 30881.9375 999 192.6563 2400.006103515625 76 197.026 3056.26171875 97 205.8594 2477.931884765625 79 215.5605 2526.090087890625 80 220.0604 11448.58203125 369 221.0683 3063.6865234375 98 248.0553 23608.830078125 763 256.4719 2720.884033203125 87 259.6852 2641.507568359375 84 354.8736 5504.27197265625 177 376.8541 5138.74072265625 165 407.4857 3017.423583984375 96 //

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