MassBank Record: AC000946



 Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000946
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 288.9218 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: splash10-0076-0045900000-7bfb1f954743d5ae274b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 295.1443 C18H19N2O2+ 0.65 319.0451 C16H7N4O4+ -3.31 346.2118 C19H28N3O3+ -2.09 394.2107 C23H28N3O3+ -4.62 465.2872 C27H37N4O3+ 2.52 493.2826 C28H37N4O4+ 3.37 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 72.1042 2631.88671875 53 85.3439 2423.685302734375 49 95.226 2805.00146484375 57 99.0396 2567.23486328125 52 129.5986 3271.244873046875 66 171.5386 2691.270263671875 54 192.1427 2707.86181640625 55 226.9516 3890.97998046875 79 249.8052 2745.224365234375 55 278.547 2763.047607421875 56 288.9218 48234.08203125 999 295.1441 3436.686767578125 70 319.0462 3064.523681640625 62 346.2125 18476.1796875 382 356.9089 22776.447265625 471 370.615 3098.00048828125 63 393.5283 3135.600830078125 64 394.2125 32926.3046875 681 424.8982 44937.7109375 930 446.8137 5072.1162109375 104 464.816 5496.818359375 112 465.286 28073.140625 581 465.3466 2589.899169921875 52 493.2809 45207.29296875 936 //

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