ACCESSION: MSBNK-AAFC-AC000820
RECORD_TITLE: Andrastin D; LC-ESI-ITFT; MS2; CE: 20; 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 bissettii

CH$NAME: Andrastin D
CH$NAME: methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₆H₃₆O₅
CH$EXACT_MASS: 428.25629
CH$SMILES: CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C
CH$IUPAC: InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1
CH$LINK: INCHIKEY SMUNNMAWNRFDPB-UWWAQUNASA-N
CH$LINK: PUBCHEM CID:10477690
CH$LINK: CHEMSPIDER 8653099
CH$LINK: KNAPSACK C00016286
CH$LINK: COMPTOX DTXSID80894025

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 429.2644
MS$FOCUSED_ION: PRECURSOR_M/Z 429.263
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$SPLASH: splash10-004j-0279700000-00dc335fdfe9dff65778
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  121.1014 C9H13+ 1.72
  133.1012 C10H13+ 0.06
  159.1167 C12H15+ -0.9
  165.1275 C11H17O1+ 0.57
  179.0701 C10H11O3+ -0.95
  183.0652 C9H11O4+ 0.11
  187.1479 C14H19+ -1.33
  205.1228 C13H17O2+ 2.36
  205.1587 C14H21O1+ -0.05
  211.0964 C11H15O4+ -0.4
  217.1225 C14H17O2+ 0.85
  219.1741 C15H23O1+ -1.2
  221.117 C13H17O3+ -1.02
  225.112 C12H17O4+ -0.6
  227.1792 C17H23+ -1.11
  237.112 C13H17O4+ -0.57
  245.19 C17H25O1+ -0.06
  251.1276 C14H19O4+ -0.75
  351.2317 C24H31O2+ -0.51
  369.2422 C24H33O3+ -0.66
  379.2267 C25H31O3+ -0.24
  397.2372 C25H33O4+ -0.38
  411.2537 C26H35O4+ 1.69
  429.2644 C26H37O5+ 1.94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.1012 129644.7265625 48
  133.1012 114560.6640625 42
  159.1168 91594.8515625 33
  165.1274 117133.34375 43
  179.0703 90417.34375 33
  183.0652 240924.078125 90
  187.1481 123128.453125 45
  205.1223 123457.359375 45
  205.1587 472753.9375 177
  211.0965 612956.9375 231
  217.1223 104976.828125 38
  219.1744 139283.125 51
  221.1172 150399.03125 55
  225.1121 178802.1875 66
  227.1795 253896.671875 95
  237.1121 84681.7109375 31
  245.19 588112.25 221
  251.1278 160121.28125 59
  351.2319 172916.078125 64
  369.2424 1166062.875 440
  379.2268 422280.65625 158
  397.2374 1471292.0 555
  411.253 180131.953125 67
  429.2636 2641996.5 999
//