MassBank Record: AC000948



 Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000948
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 220.9347 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-3490000000-986c71829a31632bc760 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.0809 C8H10N1+ 0.97 171.1491 C9H19N2O1+ -0.57 199.1441 C10H19N2O2+ -0.04 219.1492 C13H19N2O1+ 0.01 247.144 C14H19N2O2+ -0.44 267.1481 C17H19N2O1+ -4.11 295.1432 C18H19N2O2+ -3.08 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 58.0689 2416.2763671875 37 60.4481 2319.2626953125 35 72.0816 18645.62890625 293 90.9772 42424.265625 668 98.2461 2519.363037109375 38 120.0808 42645.25390625 671 120.8151 3125.202880859375 48 131.7651 2715.058349609375 41 136.5067 2996.746337890625 46 150.4431 2603.1455078125 40 152.1962 2534.760498046875 38 163.0315 2594.1787109375 39 168.865 2886.797607421875 44 171.1492 5800.91845703125 90 199.1441 5774.18701171875 90 202.4965 2933.849365234375 45 219.1492 26894.44921875 423 220.9347 63407.625 999 247.1441 17931.455078125 281 267.1492 19297.4453125 303 288.9218 25648.9609375 403 295.1441 4520.80419921875 70 //

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