ACCESSION: MSBNK-AAFC-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
//