ACCESSION: MSBNK-AAFC-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
//