MassBank Record: AC000950



 Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000950
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium sp.

CH$NAME: Cyclo(VVFF) CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C28H36N4O4 CH$EXACT_MASS: 492.27366 CH$SMILES: O=C(NC(C(C)C)C(NC(CC1=CC=CC=C1)C(NC2CC3=CC=CC=C3)=O)=O)C(C(C)C)NC2=O CH$IUPAC: InChI=1S/C28H36N4O4/c1-17(2)23-27(35)30-21(15-19-11-7-5-8-12-19)25(33)29-22(16-20-13-9-6-10-14-20)26(34)31-24(18(3)4)28(36)32-23/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36) CH$LINK: INCHIKEY OWKLJRMFTXDULF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID10329850 CH$LINK: PUBCHEM CID:424453
AC$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 3.8 AC$CHROMATOGRAPHY: NAPS_RTI 1312 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 120.081 MS$FOCUSED_ION: PRECURSOR_M/Z 493.2804 MS$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: splash10-00di-9800000000-ead2c5b8b33f78feba4e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.081 C8H10N1+ 1.8 120.0896 C4H12N2O2+ 2.28 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 72.0816 56929.53125 468 90.9773 70269.015625 578 120.0808 121230.6796875 999 120.0893 3917.16064453125 31 //

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