MassBank Record: AC000867



 Cyclopenin; 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: AC000867
RECORD_TITLE: Cyclopenin; 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$NAME: Cyclopenin CH$NAME: 4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H14N2O3 CH$EXACT_MASS: 294.10043 CH$SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17?/m1/s1 CH$LINK: INCHIKEY APLKWZASYUZSBL-XPCCGILXSA-N CH$LINK: CAS 20007-87-8 CH$LINK: PUBCHEM CID:354160 CH$LINK: CHEMSPIDER 314388 CH$LINK: KNAPSACK C00051921
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$CHROMATOGRAPHY: RETENTION_TIME 3.06 AC$CHROMATOGRAPHY: NAPS_RTI 890 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 177.0658 MS$FOCUSED_ION: PRECURSOR_M/Z 295.1072 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$SPLASH: splash10-004j-0930000000-5120f56e6b713d61d1cf PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 120.0446 C7H6N1O1+ 1.75 146.0237 C8H4N1O2+ 0.36 177.0658 C9H9N2O2+ -0.27 210.0912 C14H12N1O1+ -0.69 236.0706 C15H10N1O2+ -0.02 239.1181 C15H15N2O1+ 0.86 264.0655 C16H10N1O3+ -0.05 295.1077 C17H15N2O3+ -0.05 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 120.0444 567423.9375 184 146.0236 964965.625 314 177.0658 3061523.75 999 210.0913 117943.328125 37 236.0706 292578.71875 94 239.1179 145435.828125 46 264.0655 151153.21875 48 295.1077 827978.75 269 //

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