ACCESSION: MSBNK-AAFC-AC000906
RECORD_TITLE: Trichodermamide C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 206.082
MS$FOCUSED_ION: PRECURSOR_M/Z 469.1212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-0290000000-06c665c8f4f4a96c6b06
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  151.0753 C9H11O2+ -0.4
  165.0555 C10H8N1Na1+ 3.62
  178.063 C11H9N1Na1+ 1.53
  191.0583 C11H8N2Na1+ 1.72
  206.082 C12H11N2Na1+ 2.67
  234.0769 C13H11N2O1Na1+ 2.31
  242.0436 C13H8N1O4+ -4.84
  247.0484 C13H8N2O2Na1+ 2.46
  257.0663 C12H12N1O4Na1+ 1.77
  262.0706 C13H12N1O5+ -1.47
  301.0957 C17H14N2O2Na1+ 3.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.733 7591.619140625 32
  79.583 8130.9404296875 34
  93.8633 7620.07421875 32
  151.0754 7520.66015625 31
  165.0549 17157.85546875 74
  178.0627 52103.3125 227
  191.058 46220.9296875 201
  206.0814 228338.796875 999
  234.0764 128748.3203125 562
  242.0448 14003.703125 60
  247.0478 33260.140625 144
  255.298 9852.0107421875 42
  257.0658 37242.9765625 162
  262.071 13711.3818359375 59
  294.5719 7896.03369140625 33
  296.5382 7835.388671875 33
  301.0947 8511.32421875 36
  404.0683 9011.369140625 38
//