MassBank Record: AC000818



 Roquefortine L; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000818
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 108.0561 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: splash10-0a4i-1900000000-acc9a641a5dfa836e52d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0454 C4H5N2+ 8.34 93.0454 C5H5N2+ 7.27 106.0405 C5H4N3+ 5.02 107.0483 C5H5N3+ 4.73 108.0561 C5H6N3+ 4.44 109.0641 C5H7N3+ 6.0 110.0715 C5H8N3+ 2.07 130.0652 C9H8N1+ 0.52 134.0717 C7H8N3+ 3.19 136.0508 C6H6N3O1+ 1.98 145.076 C9H9N2+ -0.19 146.0604 C9H8N1O1+ 2.45 147.0554 C8H7N2O1+ 0.78 155.0606 C10H7N2+ 1.44 156.0683 C10H8N2+ 0.63 157.0642 C11H9O1+ -3.81 157.0762 C10H9N2+ 1.1 162.0301 C7H4N3O2+ 1.93 163.0618 C7H7N4O1+ 2.29 172.063 C10H8N2O1+ -0.65 173.0709 C10H9N2O1+ -0.22 177.0765 C8H9N4O1+ -3.26 181.089 C13H11N1+ 2.15 183.0555 C11H7N2O1+ 1.17 184.0629 C11H8N2O1+ -1.15 185.0708 C11H9N2O1+ -0.75 198.0914 C13H12N1O1+ 0.27 205.073 C11H11N1O3+ -1.66 220.0871 C14H10N3+ 0.8 235.0968 C14H11N4+ -4.34 247.0981 C15H11N4+ 1.13 263.093 C15H11N4O1+ 1.03 274.1095 C18H14N2O1+ -2.07 290.1029 C16H12N5O1+ -2.5 302.1042 C17H12N5O1+ 1.9 318.0983 C17H12N5O2+ -0.74 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 69.0455 3859.024658203125 32 69.0708 46957.28125 401 81.0447 41290.2890625 352 82.0534 11382.720703125 96 93.0447 3804.533447265625 31 106.04 106340.265625 910 107.0478 77374.859375 661 108.049 5280.15087890625 44 108.0556 116722.203125 999 109.0634 29606.01953125 252 110.0713 5858.50146484375 49 130.0651 26641.74609375 227 134.0713 5285.76513671875 44 136.0505 13173.3447265625 111 145.076 4012.341552734375 33 146.06 20083.56640625 171 147.0553 10426.7783203125 88 155.0604 16821.203125 143 156.0682 77342.96875 661 157.0648 4581.18017578125 38 157.076 77775.1953125 665 162.0298 73673.5859375 630 163.0614 55508.94140625 474 172.0631 4543.06396484375 37 173.0709 40954.19140625 349 177.0771 4194.2109375 34 181.0886 3944.615966796875 32 183.0553 17272.46875 146 184.0631 21960.1015625 187 185.0709 14686.650390625 124 198.0913 15080.4833984375 128 205.0733 3864.738525390625 32 220.0869 4228.05419921875 35 235.0978 4641.4345703125 38 247.0978 5383.18408203125 45 263.0927 5759.88525390625 48 274.1101 17458.208984375 148 290.1036 4427.427734375 36 302.1036 11539.5517578125 97 318.0985 11834.958984375 100 //

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