MassBank Record: AC000783



 Hydroxy-roquefortine C; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000783
RECORD_TITLE: Hydroxy-roquefortine C; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 338.1251 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: splash10-007c-0519100000-e531059935557bd5732b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 69.0705 C5H9+ 8.86 108.0558 C5H6N3+ 1.67 130.065 C9H8N1+ -1.01 146.06 C9H8N1O1+ -0.29 162.0296 C7H4N3O2+ -1.16 184.113 C13H14N1+ 4.95 192.0651 C10H10N1O3+ -2.16 193.0722 C8H9N4O2+ 1.1 198.1277 C14H16N1+ -0.2 205.0733 C11H11N1O3+ -0.2 214.1229 C14H16N1O1+ 1.17 245.1595 C10H21N4O3+ -5.34 272.1981 C16H24N4+ -5.36 293.1025 C16H13N4O2+ -2.7 310.1325 C18H18N2O3+ 4.22 320.1155 C19H16N2O3+ -0.12 321.0955 C17H13N4O3+ -8.41 332.1159 C20H16N2O3+ 1.08 338.1251 C17H16N5O3+ 1.04 350.1262 C18H16N5O3+ 4.14 388.1768 C22H22N5O2+ 0.01 406.1891 C22H24N5O3+ 4.29 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 63.2016 2491.64697265625 37 69.0699 3405.582275390625 51 75.7923 2238.407470703125 33 76.7672 2464.017578125 36 108.0556 2882.990478515625 43 129.5727 2322.836181640625 34 130.0651 2941.618408203125 44 146.06 2852.549072265625 42 162.0298 5410.2607421875 82 184.1121 5939.48583984375 90 192.0655 5911.0361328125 90 193.072 39100.51171875 601 198.1277 3227.060302734375 48 205.0733 3549.25732421875 53 214.1226 4281.4521484375 64 244.8617 2427.53125 36 245.1608 2668.7607421875 40 272.1996 2407.58203125 36 293.1033 3827.62451171875 57 310.1312 2751.8857421875 41 320.1155 23209.2265625 356 321.0982 17799.97265625 273 332.1155 3438.504638671875 51 338.1248 64932.2890625 999 350.1248 4681.6923828125 71 388.1768 9861.9677734375 150 406.1874 15400.6474609375 236 //

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