ACCESSION: MSBNK-AAFC-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
//