ACCESSION: MSBNK-AAFC-AC000861
RECORD_TITLE: Mevastatin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 159.1168
MS$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$SPLASH: splash10-0a4l-1900000000-69a0947473757b09cc89
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0549 C6H7+ 8.4
  81.0705 C6H9+ 7.55
  83.0498 C5H7O1+ 7.87
  91.0548 C7H7+ 6.19
  93.0704 C7H9+ 5.5
  97.0653 C6H9O1+ 5.17
  105.0703 C8H9+ 3.92
  117.0702 C9H9+ 2.67
  119.0858 C9H11+ 2.18
  128.0621 C10H8+ 0.3
  129.07 C10H9+ 0.87
  130.0779 C10H10+ 1.43
  131.0856 C10H11+ 0.46
  141.0699 C11H9+ 0.09
  142.0777 C11H10+ -0.1
  143.0856 C11H11+ 0.42
  144.0934 C11H12+ 0.24
  145.1012 C11H13+ 0.06
  155.0855 C12H11+ -0.26
  157.1013 C12H13+ 0.69
  159.1168 C12H15+ -0.28
  167.0857 C13H11+ 0.96
  168.0931 C13H12+ -1.58
  169.1011 C13H13+ -0.54
  171.1167 C13H15+ -0.84
  181.101 C14H13+ -1.06
  182.1093 C14H14+ 1.55
  183.1168 C14H15+ -0.24
  185.1324 C14H17+ -0.52
  187.1477 C14H19+ -2.39
  193.1012 C15H13+ 0.04
  196.1246 C15H16+ -0.36
  197.1326 C15H17+ 0.53
  209.1325 C16H17+ 0.02
  211.1481 C16H19+ -0.23
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.055 270577.375 59
  69.0707 220633.65625 48
  79.0542 988123.6875 218
  81.0699 323428.4375 70
  83.0491 535453.625 118
  91.0542 449022.46875 98
  93.0699 259092.75 56
  97.0648 340795.5625 74
  105.0699 879308.125 194
  117.0699 613577.1875 135
  119.0855 531637.4375 117
  128.0621 417390.0625 91
  129.0699 782287.5 172
  130.0777 166640.078125 36
  131.0855 1098913.0 243
  141.0699 304567.875 66
  142.0777 536146.75 118
  143.0855 2841691.75 630
  144.0934 1097853.125 243
  145.1012 970042.75 214
  155.0855 1065587.625 235
  157.1012 1505463.125 333
  159.1168 4496952.5 999
  167.0855 194613.890625 42
  168.0934 158179.109375 34
  169.1012 1338861.375 296
  171.1168 222168.171875 48
  181.1012 238459.140625 52
  182.109 152486.203125 32
  183.1168 1084500.0 240
  185.1325 3369611.75 748
  187.1481 158618.984375 34
  193.1012 256113.109375 55
  196.1247 284315.5 62
  197.1325 266245.0625 58
  209.1325 417560.3125 91
  211.1481 1352279.375 299
//