MassBank Record: AC000857



 Mevastatin; 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: AC000857
RECORD_TITLE: Mevastatin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.73 AC$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$SPLASH: splash10-009i-0690000000-2f452437ceb865062cfd PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 107.0495 C7H7O1+ 3.31 125.06 C7H9O2+ 2.33 143.0704 C7H11O3+ 0.91 145.1011 C11H13+ -0.63 159.1168 C12H15+ -0.28 185.1324 C14H17+ -0.52 187.148 C14H19+ -0.79 209.1325 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+ -0.46 391.2478 C23H35O5+ -0.29 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 107.0491 340449.84375 43 125.0597 573679.1875 73 143.0703 1232966.125 158 145.1012 291568.90625 36 159.1168 3412164.75 440 185.1325 7734342.0 999 187.1481 465079.625 59 209.1325 529441.25 67 211.1481 3081993.0 397 225.1638 1072751.875 137 229.1587 6099010.5 787 235.1481 1077613.5 138 253.1587 2877795.5 371 271.1693 4986114.0 643 289.1798 840447.0 107 391.2479 732168.75 93 //

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