MassBank Record: AC000809



 Roquefortine D; 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: AC000809
RECORD_TITLE: Roquefortine D; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.59 AC$CHROMATOGRAPHY: NAPS_RTI 638 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 195.0878 MS$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$SPLASH: splash10-0002-0901000000-76c1fb99f7d8e44789b1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.061 C4H7N2+ 7.51 110.0717 C5H8N3+ 3.89 122.0716 C6H8N3+ 2.69 130.0653 C9H8N1+ 1.29 150.0663 C7H8N3O1+ 0.79 156.0808 C11H10N1+ 0.1 159.0917 C10H11N2+ 0.13 165.0772 C7H9N4O1+ 0.74 166.0613 C7H8N3O2+ 1.25 167.0928 C7H11N4O1+ 0.42 169.0761 C11H9N2+ 0.43 170.0601 C11H8N1O1+ 0.34 178.0612 C8H8N3O2+ 0.61 183.1046 C13H13N1+ 1.85 193.0722 C8H9N4O2+ 1.1 195.0878 C8H11N4O2+ 0.82 198.1278 C14H16N1+ 0.3 224.1183 C14H14N3+ 0.32 296.1506 C16H18N5O1+ 0.06 307.1184 C17H15N4O2+ -1.77 324.1456 C17H18N5O2+ 0.33 336.1454 C18H18N5O2+ -0.27 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 69.0707 304110.34375 140 83.0604 80029.4296875 36 110.0713 759919.4375 351 122.0713 331409.59375 152 130.0651 1075400.5 497 150.0662 263890.9375 121 156.0808 126924.8515625 57 159.0917 489492.125 226 165.0771 111163.171875 50 166.0611 206567.546875 94 167.0927 718462.6875 332 169.076 82204.078125 37 170.06 258603.078125 118 178.0611 231222.46875 106 183.1043 79332.390625 35 193.072 123628.5 56 195.0876 2155554.5 999 198.1277 1243263.875 575 224.1182 468006.25 216 296.1506 79977.7578125 36 307.1189 85860.421875 38 324.1455 800422.8125 370 336.1455 83177.921875 37 //

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