ACCESSION: MSBNK-AAFC-AC000899
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 303.0984
MS$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$SPLASH: splash10-0uec-0797200000-46b3e42c1d385f097408
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  99.0447 C5H7O2+ 6.5
  109.0291 C6H5O2+ 6.38
  123.0445 C7H7O2+ 3.61
  151.0396 C8H7O3+ 4.2
  168.0662 C8H10N1O3+ 4.08
  186.0764 C8H12N1O4+ 1.74
  193.0503 C10H9O4+ 4.0
  206.0819 C11H12N1O3+ 3.56
  234.0769 C12H12N1O4+ 3.52
  243.0773 C13H11N2O3+ 3.66
  251.1033 C12H15N2O4+ 2.69
  262.0717 C13H12N1O5+ 2.72
  275.1034 C14H15N2O4+ 2.82
  303.0984 C15H15N2O5+ 2.86
  383.1267 C20H19N2O6+ 7.71
  411.121 C21H19N2O7+ 5.7
  429.1308 C21H21N2O8+ 3.68
  447.1421 C21H23N2O9+ 5.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  99.0441 346271.78125 60
  109.0284 316452.9375 54
  123.0441 628217.5 110
  151.039 635353.5625 111
  168.0655 333269.09375 57
  186.0761 1034986.375 181
  193.0495 3645071.25 643
  206.0812 411215.65625 71
  234.0761 2538733.75 447
  243.0764 451338.0 78
  251.1026 429272.5625 74
  262.071 2851790.25 503
  275.1026 1204169.125 211
  303.0975 5656963.5 999
  383.1237 723310.0 126
  411.1187 587408.75 102
  429.1292 315110.3125 54
  447.1398 865795.5625 152
//