MassBank Record: AC000817



 Roquefortine L; 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: AC000817
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.5 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 162.03 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: splash10-0cdi-1912000000-604fd06aa3e0b2df82cc PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0454 C4H5N2+ 8.34 82.0532 C4H6N2+ 7.92 106.0405 C5H4N3+ 5.02 107.0483 C5H5N3+ 4.73 108.0562 C5H6N3+ 5.37 109.0638 C5H7N3+ 3.25 130.0653 C9H8N1+ 1.29 136.0506 C6H6N3O1+ 0.51 146.06 C9H8N1O1+ -0.29 147.0556 C8H7N2O1+ 2.14 155.0606 C10H7N2+ 1.44 156.0684 C10H8N2+ 1.27 157.0761 C10H9N2+ 0.46 158.084 C10H10N2+ 0.92 162.03 C7H4N3O2+ 1.31 163.0616 C7H7N4O1+ 1.07 163.0748 C10H11O2+ -3.43 173.0714 C10H9N2O1+ 2.67 177.0772 C8H9N4O1+ 0.69 183.0551 C11H7N2O1+ -1.02 184.0632 C11H8N2O1+ 0.48 185.0713 C11H9N2O1+ 1.96 191.0566 C8H7N4O2+ 1.38 192.0643 C8H8N4O2+ 0.72 198.0913 C13H12N1O1+ -0.23 201.0664 C11H9N2O2+ 2.75 205.0722 C9H9N4O2+ 1.03 214.1229 C14H16N1O1+ 1.17 252.1015 C16H14N1O2+ -1.62 274.1089 C16H12N5+ 0.67 290.1039 C16H12N5O1+ 0.94 291.1117 C16H13N5O1+ 0.85 302.1045 C19H14N2O2+ -1.58 318.0988 C17H12N5O2+ 0.83 319.1066 C17H13N5O2+ 0.75 335.1015 C17H13N5O3+ 0.68 336.1086 C17H14N5O3+ -1.48 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 69.0708 60330.53515625 477 81.0447 15140.24609375 118 82.0525 11583.361328125 90 106.04 37061.33984375 292 107.0478 43653.16015625 344 108.0556 55788.03515625 441 108.0634 4134.224609375 31 109.0634 19223.517578125 151 130.0651 6260.91650390625 48 136.0505 16375.2236328125 128 146.06 11956.3447265625 93 147.0553 5507.72802734375 42 155.0604 12259.974609375 96 156.0682 37862.21484375 299 157.076 38400.20703125 303 158.0839 15976.26953125 125 162.0298 126180.0546875 999 163.0614 84008.53125 664 163.0754 5391.44677734375 41 173.0709 35775.2265625 282 177.0771 10509.74609375 82 183.0553 11393.1640625 89 184.0631 15615.8125 122 185.0709 16857.662109375 132 191.0563 20182.94921875 158 192.0642 13720.61328125 107 198.0913 10698.86328125 83 201.0658 4418.619140625 34 205.072 20510.064453125 161 214.1226 18115.740234375 142 252.1019 5877.041015625 45 274.1087 14177.34765625 111 290.1036 14997.2294921875 117 291.1115 9734.0556640625 76 302.105 26664.66015625 210 318.0985 44192.921875 349 319.1064 50908.0234375 402 335.1013 33596.30859375 265 336.1091 10894.4609375 85 //

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