MassBank Record: AC000827



 Austin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000827
RECORD_TITLE: Austin; LC-ESI-ITFT; MS2; CE: 10; 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 nucicola

CH$NAME: Austin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C27H32O9 CH$EXACT_MASS: 500.20462 CH$SMILES: C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O CH$IUPAC: InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1 CH$LINK: INCHIKEY DEMDOYQPCDXCEB-WLEVADLXSA-N CH$LINK: CAS 61103-89-7 CH$LINK: PUBCHEM CID:38353601 CH$LINK: CHEMSPIDER 52083136 CH$LINK: COMPTOX DTXSID00893994
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 3.5 AC$CHROMATOGRAPHY: NAPS_RTI 1139 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 441.2269 MS$FOCUSED_ION: PRECURSOR_M/Z 501.2114 MS$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: splash10-0006-0000900000-65cc42c10579484bf921 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 381.206 C24H29O4+ -0.13 397.2373 C25H33O4+ -0.13 409.2008 C25H29O5+ -0.39 441.2269 C26H33O6+ -0.62 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 381.206 1834779.25 72 397.2374 809302.4375 31 409.201 2720107.5 108 441.2272 24867232.0 999 //

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