MassBank Record: AC000858



 Mevastatin; 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: AC000858
RECORD_TITLE: Mevastatin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.73 AC$CHROMATOGRAPHY: NAPS_RTI 1269 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 185.1325 MS$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$SPLASH: splash10-0550-0790000000-884a36df2aacd4501030 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0549 C6H7+ 8.4 83.0498 C5H7O1+ 7.87 97.0653 C6H9O1+ 5.17 107.0496 C7H7O1+ 4.24 125.0599 C7H9O2+ 1.54 143.0703 C7H11O3+ 0.21 145.1012 C11H13+ 0.06 157.1013 C12H13+ 0.69 159.1168 C12H15+ -0.28 185.1325 C14H17+ 0.02 187.1481 C14H19+ -0.26 197.1328 C15H17+ 1.54 209.1325 C16H17+ 0.02 211.1481 C16H19+ -0.23 225.1638 C17H21+ 0.0 229.1586 C16H21O1+ -0.48 235.1481 C18H19+ -0.2 253.1586 C18H21O1+ -0.43 271.1691 C18H23O2+ -0.63 289.1797 C18H25O3+ -0.46 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 79.0542 495994.34375 62 83.0491 311125.8125 38 97.0648 520078.84375 65 107.0491 411175.90625 51 125.0597 596187.8125 74 143.0703 810744.875 102 145.1012 516998.03125 64 157.1012 385391.3125 48 159.1168 4847726.5 615 185.1325 7863796.5 999 187.1481 762564.0 95 197.1325 251854.03125 31 209.1325 853943.8125 107 211.1481 4251279.5 539 225.1638 1728142.375 218 229.1587 6379620.0 810 235.1481 1668296.75 211 253.1587 2118834.5 268 271.1693 2417449.5 306 289.1798 331350.25 41 //

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