MassBank Record: AC000815



 Roquefortine L; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000815
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 319.1067 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: splash10-0wmr-0639300000-ca269ee2ae4fc9e5cd03 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 108.0559 C5H6N3+ 2.59 136.0508 C6H6N3O1+ 1.98 155.0606 C10H7N2+ 1.44 157.0769 C10H9N2+ 5.55 162.0299 C7H4N3O2+ 0.69 163.0618 C7H7N4O1+ 2.29 163.0737 C8H9N3O1+ -1.89 191.0564 C8H7N4O2+ 0.33 192.0639 C8H8N4O2+ -1.36 193.0731 C10H11N1O3+ -1.24 196.1124 C14H14N1+ 1.59 198.0913 C13H12N1O1+ -0.23 205.0715 C9H9N4O2+ -2.38 212.1072 C14H14N1O1+ 0.95 214.1228 C14H16N1O1+ 0.7 241.1332 C15H17N2O1+ -1.43 252.1028 C16H14N1O2+ 3.54 318.099 C17H12N5O2+ 1.46 319.1067 C17H13N5O2+ 1.06 320.114 C17H14N5O2+ -0.59 334.0952 C17H12N5O3+ 5.25 335.1017 C17H13N5O3+ 1.28 336.1091 C17H14N5O3+ 0.01 348.1086 C18H14N5O3+ -1.43 387.1703 C22H21N5O2+ 3.44 404.1721 C22H22N5O3+ 0.97 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 69.0709 26528.857421875 160 108.0556 5389.37158203125 31 136.0505 12838.7578125 77 155.0604 10922.7109375 65 157.076 9080.421875 54 162.0298 67367.1328125 410 163.0614 28027.2734375 170 163.074 6257.93212890625 37 191.0563 71240.6015625 433 192.0642 18817.595703125 113 193.0733 22443.310546875 136 196.1121 5675.81396484375 33 198.0913 5487.98193359375 32 205.072 44537.24609375 270 212.107 9925.232421875 59 214.1226 42950.3046875 261 241.1335 5413.146484375 32 252.1019 30193.638671875 183 318.0985 16145.31640625 97 319.1064 163778.109375 999 320.1142 6218.1220703125 36 334.0934 18829.9375 113 335.1013 58064.6796875 353 336.1091 79563.3984375 484 348.1091 11024.1083984375 66 387.169 38901.6640625 236 404.1717 161725.75 986 //

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