MassBank Record: AC000906

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Trichodermamide C; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+

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

ACCESSION: 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: 446.13249999999999317878973670303821563720703125
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 206.082
MS$FOCUSED_ION: PRECURSOR_M/Z 469.1212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-0290000000-06c665c8f4f4a96c6b06
PK$ANNOTATION: 151.0753 C9H11O2+ -0.4
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
//