MassBank Record: AC000820



 Andrastin D; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000820
RECORD_TITLE: Andrastin D; LC-ESI-ITFT; MS2; CE: 20; 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
PUBLICATION: Visagie, C. M.; Renaud, J. B.; Burgess, K. M. N.; Malloch, D. W.; Clark, D.; Ketch, L.; Urb, M.; Louis-Seize, G.; Assabgui, R.; Sumarah, M. W.; et al. Fifteen New Species of Penicillium. Persoonia - Molecular Phylogeny and Evolution of Fungi 2016, 36 (1), 247–80. DOI:10.3767/003158516x691627
COMMENT: CONFIDENCE Penicillium bissettii

CH$NAME: Andrastin D CH$NAME: methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C26H36O5 CH$EXACT_MASS: 428.25629 CH$SMILES: CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C CH$IUPAC: InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1 CH$LINK: INCHIKEY SMUNNMAWNRFDPB-UWWAQUNASA-N CH$LINK: PUBCHEM CID:10477690 CH$LINK: CHEMSPIDER 8653099 CH$LINK: KNAPSACK C00016286 CH$LINK: COMPTOX DTXSID80894025
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 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.95 AC$CHROMATOGRAPHY: NAPS_RTI 1400 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 429.2644 MS$FOCUSED_ION: PRECURSOR_M/Z 429.263 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$SPLASH: splash10-004j-0279700000-00dc335fdfe9dff65778 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 121.1014 C9H13+ 1.72 133.1012 C10H13+ 0.06 159.1167 C12H15+ -0.9 165.1275 C11H17O1+ 0.57 179.0701 C10H11O3+ -0.95 183.0652 C9H11O4+ 0.11 187.1479 C14H19+ -1.33 205.1228 C13H17O2+ 2.36 205.1587 C14H21O1+ -0.05 211.0964 C11H15O4+ -0.4 217.1225 C14H17O2+ 0.85 219.1741 C15H23O1+ -1.2 221.117 C13H17O3+ -1.02 225.112 C12H17O4+ -0.6 227.1792 C17H23+ -1.11 237.112 C13H17O4+ -0.57 245.19 C17H25O1+ -0.06 251.1276 C14H19O4+ -0.75 351.2317 C24H31O2+ -0.51 369.2422 C24H33O3+ -0.66 379.2267 C25H31O3+ -0.24 397.2372 C25H33O4+ -0.38 411.2537 C26H35O4+ 1.69 429.2644 C26H37O5+ 1.94 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 121.1012 129644.7265625 48 133.1012 114560.6640625 42 159.1168 91594.8515625 33 165.1274 117133.34375 43 179.0703 90417.34375 33 183.0652 240924.078125 90 187.1481 123128.453125 45 205.1223 123457.359375 45 205.1587 472753.9375 177 211.0965 612956.9375 231 217.1223 104976.828125 38 219.1744 139283.125 51 221.1172 150399.03125 55 225.1121 178802.1875 66 227.1795 253896.671875 95 237.1121 84681.7109375 31 245.19 588112.25 221 251.1278 160121.28125 59 351.2319 172916.078125 64 369.2424 1166062.875 440 379.2268 422280.65625 158 397.2374 1471292.0 555 411.253 180131.953125 67 429.2636 2641996.5 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)