MassBank Record: AC000553



 Roquefortine A; 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: AC000553
RECORD_TITLE: Roquefortine A; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Roquefortine A CH$NAME: Isofumigaclavine A CH$NAME: [(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C18H22N2O2 CH$EXACT_MASS: 298.16813 CH$SMILES: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C CH$IUPAC: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1 CH$LINK: INCHIKEY GJSSYQDXZLZOLR-QMHBMSAFSA-N CH$LINK: CAS 58800-19-4 CH$LINK: PUBCHEM CID:101286186 CH$LINK: KNAPSACK C00011247
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$CHROMATOGRAPHY: RETENTION_TIME 2.46 AC$CHROMATOGRAPHY: NAPS_RTI 576 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 239.1551 MS$FOCUSED_ION: PRECURSOR_M/Z 299.1749 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$SPLASH: splash10-000j-0490000000-e0eb865dedf8295699f0 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 144.0813 C10H10N1+ 3.58 156.1023 C8H14N1O2+ 2.51 168.0815 C12H10N1+ 4.26 182.0972 C13H12N1+ 4.2 183.0925 C12H11N2+ 4.48 196.113 C14H14N1+ 4.65 197.1081 C13H13N2+ 3.9 198.1285 C14H16N1+ 3.84 208.1129 C15H14N1+ 3.9 210.1293 C15H16N1+ 7.42 239.1551 C16H19N2+ 3.4 299.1765 C18H23N2O2+ 3.64 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 144.0808 3672534.25 114 156.1019 1102685.0 33 168.0808 4430440.0 138 182.0964 1467063.375 45 183.0917 2425621.0 75 196.1121 6318390.5 198 197.1073 5064692.5 158 198.1277 1725615.625 53 208.1121 7458146.0 234 210.1277 1054941.5 32 239.1543 31718322.0 999 299.1754 16261112.0 511 //

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