ACCESSION: MSBNK-AAFC-AC000901
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 55; 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 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$FOCUSED_ION: BASE_PEAK 193.0502
MS$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$SPLASH: splash10-0006-0920000000-ced11ce0659b414e056d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.05 C6H7O1+ 8.98
  105.0342 C7H5O1+ 6.72
  109.0291 C6H5O2+ 6.38
  123.0446 C7H7O2+ 4.42
  165.0553 C9H9O3+ 4.13
  193.0502 C10H9O4+ 3.48
  206.0818 C11H12N1O3+ 3.08
  215.0822 C12H11N2O2+ 3.25
  234.077 C12H12N1O4+ 3.95
  243.076 C13H11N2O3+ -1.69
  244.0843 C13H12N2O3+ 0.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0345 367679.3125 58
  95.0491 520825.6875 83
  105.0335 273160.28125 43
  109.0284 404930.96875 64
  123.0441 1118406.625 180
  165.0546 548727.0 87
  193.0495 6168570.5 999
  206.0812 964018.5 155
  215.0815 343139.5625 54
  234.0761 438327.03125 70
  243.0764 689385.375 110
  244.0842 307132.0 48
//