MassBank Record: AC000837



 Trichodermamide A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000837
RECORD_TITLE: Trichodermamide A; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 248.0553 MS$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$SPLASH: splash10-000t-1170900000-695b95037e22eac88840 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 136.0161 C7H4O3+ 4.5 199.042 C15H5N1+ 1.74 248.0553 C12H10N1O5+ -0.14 433.1238 C20H21N2O9+ -0.76 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 56.2169 2082.980712890625 53 56.8 2058.09228515625 53 81.063 2684.107421875 69 84.6702 2283.162353515625 59 91.806 2555.046875 66 105.4779 2243.83740234375 58 136.0155 2356.97900390625 61 155.3846 3046.249267578125 79 199.0417 3551.390869140625 92 225.9938 2522.9638671875 65 248.0553 37965.5859375 999 284.9936 2482.1904296875 64 287.6221 2615.22314453125 67 404.8511 18842.77734375 495 415.1082 2937.14453125 76 433.1241 30708.888671875 807 //

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