MassBank Record: AC000949



 Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000949
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 120.0811 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: splash10-00dl-9740000000-36378fdc763194f7306c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.0811 C8H10N1+ 2.63 171.1492 C9H19N2O1+ 0.01 206.083 C14H10N2+ -4.14 219.1488 C13H19N2O1+ -1.82 267.1503 C17H19N2O1+ 4.13 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 72.0816 30137.388671875 367 90.9772 77966.1328125 951 117.087 2701.934326171875 31 120.0808 81891.953125 999 171.1492 5999.37841796875 72 206.0839 2783.80810546875 32 219.1492 22326.642578125 271 220.9351 21535.3828125 261 267.1492 4239.287109375 50 307.8562 3276.4580078125 39 356.5124 2754.175048828125 32 //

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