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MassBank Record: MSBNK-AAFC-AC000826

Andrastin D; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000826
RECORD_TITLE: Andrastin D; 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 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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 182.057
MS$FOCUSED_ION: PRECURSOR_M/Z 427.2496
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$SPLASH: splash10-0089-1902200000-57ba8d87b09cfc14fde5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  151.0752 C9H11O2- -8.29
  167.0335 C8H7O4- -8.79
  181.0492 C9H9O4- -7.84
  182.057 C9H10O4- -7.94
  255.1389 C17H19O2- -0.63
  269.1904 C19H25O1- -2.62
  295.1702 C20H23O2- -0.56
  297.1851 C20H25O2- -3.08
  311.2011 C21H27O2- -1.83
  321.1868 C22H25O2- 2.44
  323.1639 C21H23O3- -4.25
  335.1999 C23H27O2- -5.27
  337.1806 C22H25O3- -0.97
  339.1953 C22H27O3- -3.77
  351.2334 C24H31O2- 1.22
  353.2114 C23H29O3- -2.35
  395.2219 C25H31O4- -2.26
  397.2015 C24H29O5- -1.38
  412.2236 C25H32O5- -4.68
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.9963 101360.5 36
  71.0487 226403.0625 83
  75.0071 225252.046875 82
  97.0641 498644.65625 184
  99.007 287236.125 105
  108.0198 91853.4375 33
  122.0358 101819.9453125 36
  123.0434 2424097.5 901
  149.0226 102635.921875 37
  151.0384 277033.84375 102
  151.0765 194492.734375 71
  167.035 2145861.5 797
  181.0506 1705020.5 633
  182.0584 2687000.75 999
  255.1391 90743.234375 32
  269.1911 98741.640625 35
  295.1704 99551.484375 36
  297.186 569325.625 210
  311.2017 104121.4609375 37
  321.186 86187.78125 31
  323.1653 110436.921875 40
  335.2017 123434.3671875 44
  337.1809 140781.359375 51
  339.1966 107622.671875 39
  351.233 115484.796875 41
  353.2122 1580229.5 587
  395.2228 464651.40625 171
  397.202 166720.40625 61
  412.2255 341506.5625 126
  427.248 1828518.625 679
//

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