ACCESSION: MSBNK-AAFC-AC000860
RECORD_TITLE: Mevastatin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$SPLASH: splash10-0a4r-0920000000-789edc0c668a50971799
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0549 C6H7+ 8.4
  81.0705 C6H9+ 7.55
  83.0498 C5H7O1+ 7.87
  97.0653 C6H9O1+ 5.17
  105.0703 C8H9+ 3.92
  117.0701 C9H9+ 1.81
  129.07 C10H9+ 0.87
  131.0857 C10H11+ 1.22
  143.0855 C11H11+ -0.28
  144.0934 C11H12+ 0.24
  145.1012 C11H13+ 0.06
  155.0854 C12H11+ -0.9
  157.1012 C12H13+ 0.05
  159.1168 C12H15+ -0.28
  169.1012 C13H13+ 0.05
  171.1167 C13H15+ -0.84
  183.1169 C14H15+ 0.31
  185.1324 C14H17+ -0.52
  187.1481 C14H19+ -0.26
  193.101 C15H13+ -0.99
  197.1324 C15H17+ -0.49
  201.1639 C15H21+ 0.5
  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
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.0542 1014342.1875 136
  81.0699 236181.859375 31
  83.0491 551138.1875 73
  97.0648 686708.375 92
  105.0699 312984.625 41
  117.0699 349351.71875 46
  129.0699 361823.90625 48
  131.0855 546756.375 73
  143.0855 1266596.625 171
  144.0934 256693.84375 33
  145.1012 1103151.625 148
  155.0855 799483.25 107
  157.1012 1361273.5 183
  159.1168 6920186.0 938
  169.1012 874392.3125 117
  171.1168 373988.125 49
  183.1168 1108668.75 149
  185.1325 7363445.0 999
  187.1481 517066.28125 69
  193.1012 278924.375 36
  197.1325 548906.1875 73
  201.1638 383492.84375 51
  209.1325 879111.875 118
  211.1481 3679308.0 498
  225.1638 617731.875 82
  229.1587 830160.0 111
  235.1481 644166.9375 86
//