MassBank Record: AC000811



 Roquefortine H; 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: AC000811
RECORD_TITLE: Roquefortine H; 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$NAME: Roquefortine H CH$NAME: (3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C28H33N5O3 CH$EXACT_MASS: 487.25834 CH$SMILES: CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 CH$IUPAC: InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1 CH$LINK: INCHIKEY IOMOQUZQAXSJJI-MOLGQSPVSA-N CH$LINK: PUBCHEM CID:102041046 CH$LINK: CHEMSPIDER 27024819
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$CHROMATOGRAPHY: RETENTION_TIME 3.45 AC$CHROMATOGRAPHY: NAPS_RTI 1105 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 173.021 MS$FOCUSED_ION: PRECURSOR_M/Z 488.2651 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$SPLASH: splash10-05fs-0690100000-c84e9354dc79d5d31fe7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 173.021 C8H3N3O2+ -5.56 205.0472 C9H7N3O3+ -4.76 213.103 C13H13N2O1+ 3.56 249.0703 C20H9+ 1.65 250.0751 C15H10N2O2+ 5.7 428.2501 C28H32N2O2+ 9.93 456.2439 C27H30N5O2+ 9.85 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 173.022 69160.1796875 516 174.0243 25077.931640625 186 205.0482 34732.3203125 258 206.0504 14443.3818359375 107 213.1022 12459.5595703125 92 217.0459 5749.2705078125 42 247.0578 5467.17236328125 39 248.0648 32126.029296875 239 249.0699 24137.552734375 179 250.0737 4814.2607421875 35 428.2458 5572.86865234375 40 456.2394 17008.9609375 126 //

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