MassBank Record: AC000905



 Trichodermamide C; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000905
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 40; 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 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 644 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 257.0665 MS$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$SPLASH: splash10-0a4i-0091200000-dec1806460ba2f4774f0 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 206.082 C12H11N2Na1+ 2.67 234.0766 C13H11N2O1Na1+ 1.03 242.042 C10H10O7+ -0.35 257.0665 C12H12N1O4Na1+ 2.54 258.0746 C12H13N1O4Na1+ 3.6 262.0717 C14H11N2O2Na1+ 1.64 311.064 C14H12N2O5Na1+ 0.56 327.0962 C15H16N2O5Na1+ 3.27 469.1235 C21H22N2O9Na1+ 3.78 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 206.0814 101787.359375 171 234.0764 198947.625 337 242.0421 75699.859375 127 257.0658 588448.3125 999 258.0737 30366.83203125 50 262.0713 211804.421875 358 311.0638 82424.0 139 327.0951 163817.15625 277 469.1217 334262.15625 567 //

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