MassBank Record: AC000900

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Trichodermamide C; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

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

ACCESSION: 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: 446.13249999999999317878973670303821563720703125
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 193.0503
MS$FOCUSED_ION: PRECURSOR_M/Z 447.1392
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0006-0971000000-d8acff860604ea767907
PK$ANNOTATION: 99.0448 C5H7O2+ 7.51
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
//