MassBank Record: AC000860



 Mevastatin; 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: AC000860
RECORD_TITLE: Mevastatin; 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
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 corvianum

CH$NAME: Mevastatin CH$NAME: Compactin, Mevastatinum, Mevastatina CH$NAME: [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C23H34O5 CH$EXACT_MASS: 390.24063 CH$SMILES: CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O CH$IUPAC: InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 CH$LINK: INCHIKEY AJLFOPYRIVGYMJ-INTXDZFKSA-N CH$LINK: CAS 73573-88-3 CH$LINK: PUBCHEM CID:64715 CH$LINK: CHEMSPIDER 58262 CH$LINK: KNAPSACK C00000564 CH$LINK: COMPTOX DTXSID4040684
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$CHROMATOGRAPHY: RETENTION_TIME 3.73 AC$CHROMATOGRAPHY: NAPS_RTI 1269 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 185.1324 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2474 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$SPLASH: splash10-0a4r-0920000000-789edc0c668a50971799 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0549 C6H7+ 8.4 81.0705 C6H9+ 7.55 83.0498 C5H7O1+ 7.87 97.0653 C6H9O1+ 5.17 105.0703 C8H9+ 3.92 117.0701 C9H9+ 1.81 129.07 C10H9+ 0.87 131.0857 C10H11+ 1.22 143.0855 C11H11+ -0.28 144.0934 C11H12+ 0.24 145.1012 C11H13+ 0.06 155.0854 C12H11+ -0.9 157.1012 C12H13+ 0.05 159.1168 C12H15+ -0.28 169.1012 C13H13+ 0.05 171.1167 C13H15+ -0.84 183.1169 C14H15+ 0.31 185.1324 C14H17+ -0.52 187.1481 C14H19+ -0.26 193.101 C15H13+ -0.99 197.1324 C15H17+ -0.49 201.1639 C15H21+ 0.5 209.1325 C16H17+ 0.02 211.1481 C16H19+ -0.23 225.1638 C17H21+ 0.0 229.1586 C16H21O1+ -0.48 235.1481 C18H19+ -0.2 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 79.0542 1014342.1875 136 81.0699 236181.859375 31 83.0491 551138.1875 73 97.0648 686708.375 92 105.0699 312984.625 41 117.0699 349351.71875 46 129.0699 361823.90625 48 131.0855 546756.375 73 143.0855 1266596.625 171 144.0934 256693.84375 33 145.1012 1103151.625 148 155.0855 799483.25 107 157.1012 1361273.5 183 159.1168 6920186.0 938 169.1012 874392.3125 117 171.1168 373988.125 49 183.1168 1108668.75 149 185.1325 7363445.0 999 187.1481 517066.28125 69 193.1012 278924.375 36 197.1325 548906.1875 73 201.1638 383492.84375 51 209.1325 879111.875 118 211.1481 3679308.0 498 225.1638 617731.875 82 229.1587 830160.0 111 235.1481 644166.9375 86 //

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