MassBank Record: AC000785



 Hydroxy-roquefortine C; 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: AC000785
RECORD_TITLE: Hydroxy-roquefortine C; 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$NAME: Hydroxy-roquefortine C CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H23N5O3 CH$EXACT_MASS: 405.18008 CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O CH$IUPAC: InChI=1S/C22H23N5O3/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/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ CH$LINK: INCHIKEY NNCYWYKIMLRIRQ-OQLLNIDSSA-N CH$LINK: PUBCHEM CID:91820316 CH$LINK: COMPTOX DTXSID60894048
AC$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 2.66 AC$CHROMATOGRAPHY: NAPS_RTI 673 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 108.056 MS$FOCUSED_ION: PRECURSOR_M/Z 406.1868 MS$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: splash10-0a5c-1900000000-37a1af4e143d44927cb6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0454 C4H5N2+ 8.34 106.0405 C5H4N3+ 5.02 108.056 C5H6N3+ 3.52 109.0637 C5H7N3+ 2.33 130.0653 C9H8N1+ 1.29 136.0505 C6H6N3O1+ -0.22 146.0606 C9H8N1O1+ 3.82 162.0298 C7H4N3O2+ 0.07 163.0613 C7H7N4O1+ -0.77 165.0772 C7H9N4O1+ 0.74 169.0756 C11H9N2+ -2.53 192.064 C8H8N4O2+ -0.84 193.0722 C8H9N4O2+ 1.1 207.0504 C8H7N4O3+ -4.09 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 55.3234 2035.4014892578125 61 66.6755 2518.13330078125 76 69.0456 3318.06005859375 100 69.0707 4004.8876953125 121 76.5171 2334.7060546875 70 81.0447 9268.330078125 283 96.4877 3062.960693359375 92 106.04 15759.6923828125 482 108.0556 32595.115234375 999 109.0634 2418.897216796875 73 112.7876 2120.744140625 64 130.0651 23586.818359375 722 132.2558 2710.248291015625 82 136.0505 4286.97802734375 130 143.1723 2813.886962890625 85 146.06 5599.18798828125 170 162.0298 11290.5947265625 345 163.0614 3569.065185546875 108 165.0771 5606.69677734375 171 169.076 3165.732177734375 96 192.0642 10882.4609375 332 193.072 26000.41015625 796 207.0512 4035.481689453125 122 281.2383 3047.82861328125 92 288.3376 2606.6640625 78 //

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