MassBank Record: AC000841



 Trichodermamide A; 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: AC000841
RECORD_TITLE: Trichodermamide A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.8 AC$CHROMATOGRAPHY: NAPS_RTI 731 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 192.066 MS$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$SPLASH: splash10-0006-3900000000-a9c558345e997ed869ea PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 94.087 C3H12N1O2+ 7.91 123.0448 C7H7O2+ 6.05 156.0809 C11H10N1+ 0.74 177.0422 C9H7N1O3+ 0.93 192.066 C10H10N1O3+ 2.53 192.081 C14H10N1+ 1.12 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 50.9192 1880.6683349609375 61 53.5264 2027.00634765625 65 54.4645 2272.03857421875 73 56.9657 5147.54931640625 168 65.5751 2145.3896484375 69 67.6849 2076.76318359375 67 94.0863 2349.98095703125 76 123.0441 3725.8359375 121 137.2892 2505.86181640625 81 142.5976 2622.812255859375 85 151.3461 2792.7373046875 91 156.0808 2827.395751953125 92 177.042 5528.25341796875 181 192.0655 30317.193359375 999 192.0808 3144.60546875 102 204.705 2578.775146484375 84 206.1571 2865.926513671875 93 //

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