MassBank Record: AC000859



 Mevastatin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000859
RECORD_TITLE: Mevastatin; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$SPLASH: splash10-0550-0950000000-397e234e359b72c85149 PK$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+ 1.54 131.0856 C10H11+ 0.46 143.0703 C7H11O3+ 0.21 143.0856 C11H11+ 0.42 145.1012 C11H13+ 0.06 155.0854 C12H11+ -0.9 157.1012 C12H13+ 0.05 159.1168 C12H15+ -0.28 169.1011 C13H13+ -0.54 171.1168 C13H15+ -0.26 183.1168 C14H15+ -0.24 185.1324 C14H17+ -0.52 187.1481 C14H19+ -0.26 197.1324 C15H17+ -0.49 201.1638 C15H21+ 0.0 209.1325 C16H17+ 0.02 211.148 C16H19+ -0.7 225.1637 C17H21+ -0.44 229.1586 C16H21O1+ -0.48 235.148 C18H19+ -0.63 253.1586 C18H21O1+ -0.43 271.1692 C18H23O2+ -0.27 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 79.0542 845325.0 101 83.0491 471602.4375 56 97.0648 677190.8125 81 107.0491 292173.15625 34 125.0597 355124.71875 42 131.0855 321935.4375 38 143.0703 306212.90625 36 143.0855 540804.5 64 145.1012 920220.1875 111 155.0855 522918.15625 62 157.1012 805770.375 97 159.1168 6517987.0 792 169.1012 453988.46875 54 171.1168 398132.53125 47 183.1168 626496.3125 75 185.1325 8216213.0 999 187.1481 698711.3125 84 197.1325 554573.1875 66 201.1638 510440.8125 61 209.1325 988947.125 119 211.1481 4716839.0 573 225.1638 1526481.0 184 229.1587 3100494.5 376 235.1481 1365068.5 165 253.1587 831225.625 100 271.1693 578308.625 69 //