ACCESSION: MSBNK-AAFC-AC000898
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 447.1414
MS$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$SPLASH: splash10-0gvk-0154900000-97a952f74dd4a77035a5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  186.0769 C8H12N1O4+ 4.43
  193.0497 C10H9O4+ 0.89
  234.0774 C12H12N1O4+ 5.66
  251.1036 C12H15N2O4+ 3.89
  262.0721 C13H12N1O5+ 4.25
  303.0987 C15H15N2O5+ 3.85
  383.1236 C20H19N2O6+ -0.39
  411.12 C21H19N2O7+ 3.26
  429.1312 C21H21N2O8+ 4.61
  447.1414 C21H23N2O9+ 3.62
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  186.0761 1284655.625 182
  193.0495 849744.125 120
  234.0761 732038.6875 103
  251.1026 268043.75 37
  262.071 4937201.0 703
  303.0975 4391461.5 625
  383.1237 539021.1875 75
  411.1187 1028116.9375 145
  429.1292 1735266.625 246
  447.1398 7011495.5 999
//