MassBank Record: AC000906



 Trichodermamide C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000906
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Trichodermamide C CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H22N2O9 CH$EXACT_MASS: 446.1325 CH$SMILES: CN(C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O)C(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O CH$IUPAC: InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1 CH$LINK: INCHIKEY PCMUPOUDXMFDRE-NYGSYELISA-N CH$LINK: PUBCHEM CID:25067253 CH$LINK: CHEMSPIDER 23316458 CH$LINK: COMPTOX DTXSID50894032
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 644 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 206.082 MS$FOCUSED_ION: PRECURSOR_M/Z 469.1212 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0a4i-0290000000-06c665c8f4f4a96c6b06 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 151.0753 C9H11O2+ -0.4 165.0555 C10H8N1Na1+ 3.62 178.063 C11H9N1Na1+ 1.53 191.0583 C11H8N2Na1+ 1.72 206.082 C12H11N2Na1+ 2.67 234.0769 C13H11N2O1Na1+ 2.31 242.0436 C13H8N1O4+ -4.84 247.0484 C13H8N2O2Na1+ 2.46 257.0663 C12H12N1O4Na1+ 1.77 262.0706 C13H12N1O5+ -1.47 301.0957 C17H14N2O2Na1+ 3.16 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 50.733 7591.619140625 32 79.583 8130.9404296875 34 93.8633 7620.07421875 32 151.0754 7520.66015625 31 165.0549 17157.85546875 74 178.0627 52103.3125 227 191.058 46220.9296875 201 206.0814 228338.796875 999 234.0764 128748.3203125 562 242.0448 14003.703125 60 247.0478 33260.140625 144 255.298 9852.0107421875 42 257.0658 37242.9765625 162 262.071 13711.3818359375 59 294.5719 7896.03369140625 33 296.5382 7835.388671875 33 301.0947 8511.32421875 36 404.0683 9011.369140625 38 //

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