MassBank Record: AC000814



 Roquefortine L; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000814
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 10; 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$NAME: Roquefortine L CH$NAME: (3E,10bR,11aS)-3-(1H-Imidazol-5-ylmethylene)-10b-(2-methyl-3-buten-2-yl)-11,11a-dihydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,10bH)-dione 6-oxide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H21N5O3 CH$EXACT_MASS: 403.16443 CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-] CH$IUPAC: InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ CH$LINK: INCHIKEY JKXUAFUJOVITSU-OQLLNIDSSA-N CH$LINK: PUBCHEM CID:91820590 CH$LINK: CHEMSPIDER 58828713 CH$LINK: COMPTOX DTXSID00894027
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 2.5 AC$CHROMATOGRAPHY: NAPS_RTI 595 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 404.172 MS$FOCUSED_ION: PRECURSOR_M/Z 404.1712 MS$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: splash10-0udi-0126900000-438635581225853afd67 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 162.0302 C7H4N3O2+ 2.54 191.0569 C8H7N4O2+ 2.95 205.0723 C9H9N4O2+ 1.52 214.1227 C14H16N1O1+ 0.23 252.1033 C16H14N1O2+ 5.52 319.1071 C19H15N2O3+ -1.92 320.1135 C17H14N5O2+ -2.15 334.0944 C17H12N5O3+ 2.86 336.109 C17H14N5O3+ -0.29 348.1091 C18H14N5O3+ 0.01 386.1623 C22H20N5O2+ 2.99 387.1705 C22H21N5O2+ 3.95 404.172 C22H22N5O3+ 0.73 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 162.0298 19005.98828125 47 191.0563 33179.0 83 205.072 29406.69921875 73 214.1226 40677.09765625 102 252.1019 19000.984375 47 319.1077 76909.84375 194 320.1142 13694.7626953125 33 334.0934 35798.4609375 89 336.1091 96190.09375 243 348.1091 13323.974609375 32 386.1611 13435.59375 33 387.169 21555.05078125 53 404.1717 393862.46875 999 //

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