MassBank Record: AC000784



 Hydroxy-roquefortine C; 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: AC000784
RECORD_TITLE: Hydroxy-roquefortine C; 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$NAME: Hydroxy-roquefortine C CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.66 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 193.0723 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: splash10-0006-0912000000-b928240afbc875dda8f5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 108.0561 C5H6N3+ 4.44 110.0713 C5H8N3+ 0.25 130.0653 C9H8N1+ 1.29 136.0507 C6H6N3O1+ 1.25 162.0302 C7H4N3O2+ 2.54 175.0616 C8H7N4O1+ 0.99 184.1124 C13H14N1+ 1.69 185.0705 C11H9N2O1+ -2.37 191.0569 C8H7N4O2+ 2.95 192.0637 C8H8N4O2+ -2.41 193.0723 C8H9N4O2+ 1.62 198.1287 C14H16N1+ 4.85 207.0509 C8H7N4O3+ -1.67 214.1227 C14H16N1O1+ 0.23 320.114 C17H14N5O2+ -0.59 321.0953 C17H13N4O3+ -9.04 338.1249 C17H16N5O3+ 0.44 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 58.5778 1983.2796630859375 45 69.0707 4112.99658203125 95 79.4259 2222.27587890625 51 84.3859 2181.462646484375 50 108.0556 4484.96240234375 104 110.0713 2581.601318359375 59 130.0651 5425.4296875 126 136.0505 3989.850830078125 93 162.0298 14407.8720703125 338 168.1288 2671.3701171875 61 175.0614 2498.486572265625 57 184.1121 4958.22802734375 115 185.0709 2710.4326171875 62 191.0563 2539.857421875 58 192.0642 5673.41796875 132 193.072 42421.03125 999 198.1277 5524.36376953125 129 207.0512 5292.97216796875 123 214.1226 3660.403076171875 85 280.9305 2933.7138671875 68 320.1142 11800.08203125 277 321.0982 3213.664794921875 74 338.1248 11782.697265625 276 //

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