MassBank Record: AC000900



 Trichodermamide C; 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: AC000900
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
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$FOCUSED_ION: BASE_PEAK 193.0503 MS$FOCUSED_ION: PRECURSOR_M/Z 447.1392 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$SPLASH: splash10-0006-0971000000-d8acff860604ea767907 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 99.0448 C5H7O2+ 7.51 109.0292 C6H5O2+ 7.3 123.0448 C7H7O2+ 6.05 151.0396 C8H7O3+ 4.2 163.0396 C9H7O3+ 3.89 186.0767 C8H12N1O4+ 3.35 193.0503 C10H9O4+ 4.0 206.0822 C11H12N1O3+ 5.02 234.0773 C12H12N1O4+ 5.23 243.0765 C13H11N2O3+ 0.37 262.072 C13H12N1O5+ 3.87 275.1038 C14H15N2O4+ 4.27 303.0989 C15H15N2O5+ 4.51 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 81.0345 343453.5625 56 99.0441 312771.53125 51 109.0284 291075.46875 47 123.0441 935728.0625 156 151.039 419548.40625 69 163.039 292070.25 48 186.0761 300839.75 49 193.0495 5942394.5 999 206.0812 1940583.375 325 234.0761 2598995.25 436 243.0764 950970.4375 159 262.071 726506.375 121 275.1026 938293.5 156 303.0975 1749328.125 293 //

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