MassBank Record: AC000810



 Roquefortine D; 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: AC000810
RECORD_TITLE: Roquefortine D; 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 bissettii

CH$NAME: Roquefortine D CH$NAME: (3S,5aS,10bR,11aS)-3-(1H-Imidazol-5-ylmethyl)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H25N5O2 CH$EXACT_MASS: 391.20082 CH$SMILES: CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5 CH$IUPAC: InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28) CH$LINK: INCHIKEY IQVNREJWRXOHEO-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:15386782 CH$LINK: CHEMSPIDER 151551 CH$LINK: KNAPSACK C00028944 CH$LINK: COMPTOX DTXSID40894026
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$CHROMATOGRAPHY: RETENTION_TIME 2.59 AC$CHROMATOGRAPHY: NAPS_RTI 638 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 130.0653 MS$FOCUSED_ION: PRECURSOR_M/Z 392.2076 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$SPLASH: splash10-01x1-0900000000-d4669a086579a8c142de PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0454 C4H5N2+ 8.34 82.0533 C4H6N2+ 9.14 83.061 C4H7N2+ 7.51 95.061 C5H7N2+ 6.56 108.056 C5H6N3+ 3.52 110.0717 C5H8N3+ 3.89 122.0715 C6H8N3+ 1.87 130.0653 C9H8N1+ 1.29 132.0809 C9H10N1+ 0.88 134.0715 C7H8N3+ 1.7 136.0507 C6H6N3O1+ 1.25 142.0653 C10H8N1+ 1.18 144.0809 C10H10N1+ 0.81 150.0663 C7H8N3O1+ 0.79 156.081 C11H10N1+ 1.38 159.0918 C10H11N2+ 0.75 165.0773 C7H9N4O1+ 1.34 166.0613 C7H8N3O2+ 1.25 167.0929 C7H11N4O1+ 1.02 168.0809 C12H10N1+ 0.69 169.0759 C11H9N2+ -0.76 169.0889 C12H11N1+ 1.72 170.0601 C11H8N1O1+ 0.34 171.0918 C11H11N2+ 0.7 178.0612 C8H8N3O2+ 0.61 182.0966 C13H12N1+ 0.9 183.1046 C13H13N1+ 1.85 193.0721 C8H9N4O2+ 0.58 195.0879 C8H11N4O2+ 1.33 196.1122 C14H14N1+ 0.57 198.1279 C14H16N1+ 0.81 224.1183 C14H14N3+ 0.32 234.1027 C15H12N3+ 0.53 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 69.0707 401846.84375 193 81.0447 98732.078125 46 82.0525 179170.09375 85 83.0604 160119.921875 76 95.0604 132639.703125 63 108.0556 121343.2421875 57 110.0713 1569006.125 758 122.0713 1084288.75 523 130.0651 2065939.125 999 132.0808 125398.109375 59 134.0713 70017.734375 32 136.0505 73858.25 34 142.0651 141698.796875 67 144.0808 74323.203125 34 150.0662 326553.90625 157 156.0808 167360.765625 80 159.0917 395615.59375 190 165.0771 106175.2890625 50 166.0611 78128.1796875 36 167.0927 530488.875 255 168.0808 121522.6640625 57 169.076 94460.0390625 44 169.0886 102761.7421875 48 170.06 307833.875 148 171.0917 68348.140625 32 178.0611 191909.65625 91 182.0964 83856.15625 39 183.1043 210224.140625 100 193.072 67994.203125 31 195.0876 479514.59375 231 196.1121 66371.0703125 31 198.1277 728044.0625 351 224.1182 213324.140625 102 234.1026 67674.7421875 31 //

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