MassBank Record: AC000828



 Austin; 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: AC000828
RECORD_TITLE: Austin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 3.5 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 381.206 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: splash10-053u-0019500000-a74f273412c00e8374a8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 173.1326 C13H17+ 0.6 179.0703 C10H11O3+ 0.17 183.0654 C9H11O4+ 1.2 187.1481 C14H19+ -0.26 205.1223 C13H17O2+ -0.08 211.0963 C11H15O4+ -0.87 211.1483 C16H19+ 0.72 213.1639 C16H21+ 0.47 217.1223 C14H17O2+ -0.07 225.112 C12H17O4+ -0.6 325.18 C21H25O3+ 0.51 335.2005 C23H27O2+ -0.23 337.216 C23H29O2+ -0.68 347.2006 C24H27O2+ 0.07 353.2114 C23H29O3+ 0.74 363.1955 C24H27O3+ 0.04 365.2112 C24H29O3+ 0.17 381.206 C24H29O4+ -0.13 391.1904 C25H27O4+ 0.01 395.2218 C25H31O4+ 0.25 409.2009 C25H29O5+ -0.14 423.2171 C26H31O5+ 1.16 427.2115 C25H31O6+ -0.05 441.2272 C26H33O6+ 0.06 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 173.1325 421007.15625 45 179.0703 471816.34375 50 183.0652 308539.34375 32 187.1481 519790.21875 55 205.1223 315543.59375 33 211.0965 541671.375 58 211.1481 823719.875 89 213.1638 765536.1875 82 217.1223 697451.75 75 225.1121 385144.40625 41 325.1798 323953.15625 34 335.2006 599186.625 64 337.2162 832228.9375 90 347.2006 517517.125 55 353.2111 596383.125 64 363.1955 2355495.25 257 365.2111 1610028.75 175 381.206 9125375.0 999 391.1904 1071207.25 116 395.2217 697072.5625 75 409.201 5459976.0 597 423.2166 396302.03125 42 427.2115 333519.3125 35 441.2272 5389160.0 589 //

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