MassBank Record: AC000808



 Roquefortine D; 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: AC000808
RECORD_TITLE: Roquefortine D; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.59 AC$CHROMATOGRAPHY: NAPS_RTI 638 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 324.1455 MS$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$SPLASH: splash10-00dj-0809000000-3480d3e30af615502d97 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 110.0717 C5H8N3+ 3.89 130.0653 C9H8N1+ 1.29 159.0917 C10H11N2+ 0.13 166.0612 C7H8N3O2+ 0.65 167.0929 C7H11N4O1+ 1.02 195.0877 C8H11N4O2+ 0.31 198.1278 C14H16N1+ 0.3 224.1183 C14H14N3+ 0.32 296.1506 C16H18N5O1+ 0.06 307.1189 C17H15N4O2+ -0.14 324.1455 C17H18N5O2+ 0.02 336.1454 C18H18N5O2+ -0.27 392.2084 C22H26N5O2+ 0.76 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 69.0707 196261.671875 45 110.0713 304115.71875 70 130.0651 352333.875 82 159.0917 300662.78125 69 166.0611 171823.125 39 167.0927 283098.8125 65 195.0876 2397961.0 564 198.1277 1263804.375 297 224.1182 364904.34375 85 296.1506 171539.46875 39 307.1189 157790.21875 36 324.1455 4237491.0 999 336.1455 439710.1875 102 392.2081 387808.59375 90 //

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