MassBank Record: AC000899

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Trichodermamide C; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 446.13249999999999317878973670303821563720703125
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$LINK: CHEMSPIDER 23316458
CH$LINK: COMPTOX DTXSID50894032
CH$LINK: INCHIKEY PCMUPOUDXMFDRE-NYGSYELISA-N
CH$LINK: PUBCHEM CID:25067253

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 644
AC$CHROMATOGRAPHY: RETENTION_TIME 2.6
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0uec-0797200000-46b3e42c1d385f097408
PK$ANNOTATION: 99.0447 C5H7O2+ 6.5
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
//