MassBank Record: AC000823



 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) \n

ACCESSION: AC000823
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.95 AC$CHROMATOGRAPHY: NAPS_RTI 1400 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 83.0134 MS$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$SPLASH: splash10-0a59-2900000000-f6351e321850a84f38ab PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0549 C6H7+ 8.4 81.0705 C6H9+ 7.55 83.0134 C4H3O2+ 7.81 83.0498 C5H7O1+ 7.87 83.0862 C6H11+ 7.94 85.029 C4H5O2+ 7.01 85.0654 C5H9O1+ 7.08 91.0547 C7H7+ 5.1 93.0704 C7H9+ 5.5 95.0496 C6H7O1+ 4.78 95.086 C7H11+ 4.84 97.0654 C6H9O1+ 6.2 105.0703 C8H9+ 3.92 107.0859 C8H11+ 3.36 109.0652 C7H9O1+ 3.69 109.1015 C8H13+ 2.82 111.0809 C7H11O1+ 4.05 117.07 C9H9+ 0.96 119.0858 C9H11+ 2.18 121.0652 C8H9O1+ 3.32 121.1014 C9H13+ 1.72 123.0446 C7H7O2+ 4.42 123.0807 C8H11O1+ 2.03 123.117 C9H15+ 1.27 125.0598 C7H9O2+ 0.74 125.0962 C8H13O1+ 0.78 129.0699 C10H9+ 0.09 130.078 C10H10+ 2.2 131.0856 C10H11+ 0.46 133.0649 C9H9O1+ 0.77 133.1012 C10H13+ 0.06 135.0446 C8H7O2+ 4.03 135.0805 C9H11O1+ 0.37 135.1168 C10H15+ -0.33 137.0961 C9H13O1+ -0.01 142.0772 C11H10+ -3.62 143.0854 C11H11+ -0.98 144.0935 C11H12+ 0.93 145.1012 C11H13+ 0.06 147.0806 C10H11O1+ 1.02 147.1169 C11H15+ 0.38 149.0599 C9H9O2+ 1.29 149.0961 C10H13O1+ -0.01 149.1325 C11H17+ 0.03 151.0389 C8H7O3+ -0.44 151.075 C9H11O2+ -2.38 151.1116 C10H15O1+ -1.02 153.0547 C8H9O3+ 0.54 156.0935 C12H12+ 0.86 157.1011 C12H13+ -0.59 158.109 C12H14+ -0.11 159.0803 C11H11O1+ -0.94 159.1168 C12H15+ -0.28 161.0597 C10H9O2+ -0.05 161.0962 C11H13O1+ 0.61 161.1324 C12H17+ -0.6 163.0756 C10H11O2+ 1.47 163.1117 C11H15O1+ -0.33 163.1479 C12H19+ -1.52 165.0911 C10H13O2+ 0.53 165.1275 C11H17O1+ 0.57 169.0495 C8H9O4+ -0.17 169.1008 C13H13+ -2.32 170.1086 C13H14+ -2.46 171.08 C12H11O1+ -2.63 171.1168 C13H15+ -0.26 173.0961 C12H13O1+ -0.01 173.1324 C13H17+ -0.55 174.1041 C12H14O1+ 0.99 175.0752 C11H11O2+ -0.91 175.1117 C12H15O1+ -0.31 175.1479 C13H19+ -1.42 177.0547 C10H9O3+ 0.46 177.0907 C11H13O2+ -1.76 177.1272 C12H17O1+ -1.16 179.0702 C10H11O3+ -0.39 183.1167 C14H15+ -0.79 185.0963 C13H13O1+ 1.07 185.1324 C14H17+ -0.52 187.1122 C13H15O1+ 2.38 187.148 C14H19+ -0.79 189.0912 C12H13O2+ 0.99 189.1272 C13H17O1+ -1.09 191.1069 C12H15O2+ 1.23 191.1424 C13H19O1+ -3.44 193.0857 C11H13O3+ -1.15 197.1318 C15H17+ -3.53 199.1112 C14H15O1+ -2.78 199.1482 C15H19+ 0.26 201.0906 C13H13O2+ -2.05 201.1275 C14H17O1+ 0.47 202.0986 C13H14O2+ -1.18 203.1066 C13H15O2+ -0.32 203.1433 C14H19O1+ 1.19 205.1222 C13H17O2+ -0.57 207.0642 C11H11O4+ -4.73 213.1277 C15H17O1+ 1.38 215.1064 C14H15O2+ -1.23 217.122 C14H17O2+ -1.46 227.1795 C17H23+ 0.21 245.1906 C17H25O1+ 2.39 PK$NUM_PEAK: 109 PK$PEAK: m/z int. rel.int. 55.0551 39210.61328125 53 56.9657 62529.6484375 86 57.0708 25041.1796875 33 67.055 175479.78125 244 69.0343 48241.79296875 66 69.0706 192457.09375 267 79.0542 137599.75 191 81.0699 269271.40625 375 83.0128 716083.5 999 83.0491 78839.875 109 83.0855 83212.6328125 115 85.0284 40637.40234375 55 85.0648 24707.7421875 33 91.0542 199242.296875 277 93.0699 324911.78125 452 95.0491 227959.984375 317 95.0855 301896.21875 420 97.0648 58141.27734375 80 105.0699 367282.8125 511 107.0855 594783.1875 829 109.0648 94533.03125 131 109.1012 290420.875 404 111.0804 39055.46875 53 117.0699 67631.2890625 93 119.0855 575797.0 803 121.0648 89358.984375 123 121.1012 563048.125 785 123.0441 54948.8984375 75 123.0804 133211.0 185 123.1168 175536.171875 244 125.0597 31364.53515625 42 125.0961 26193.013671875 35 129.0699 38972.78125 53 130.0777 31594.07421875 43 131.0855 172520.640625 239 133.0648 23885.591796875 32 133.1012 553868.625 772 135.0441 27754.111328125 37 135.0804 169514.296875 235 135.1168 298594.5 415 137.0961 128730.6328125 178 139.0069 27433.599609375 37 142.0777 30400.515625 41 143.0855 97389.234375 135 144.0934 41984.31640625 57 145.1012 298125.125 415 147.0804 104923.0859375 145 147.1168 213761.21875 297 149.0597 49387.84765625 67 149.0961 186984.734375 260 149.1325 65314.4375 90 151.039 294609.21875 410 151.0754 67876.328125 93 151.1118 96418.59375 133 153.0546 29764.478515625 40 156.0934 71063.0078125 98 157.0174 24876.3671875 33 157.1012 157009.5 218 158.109 44778.78515625 61 159.0804 33682.55078125 46 159.1168 328432.96875 457 161.0597 23333.10546875 31 161.0961 104843.0390625 145 161.1325 186505.015625 259 163.0754 38182.8046875 52 163.1118 313534.0625 436 163.1481 44425.0546875 61 165.091 56241.9375 77 165.1274 98823.84375 137 169.0495 114878.8359375 159 169.1012 34835.98828125 47 170.109 43093.546875 59 171.0804 25078.13671875 34 171.1168 193481.453125 269 173.0961 61653.89453125 85 173.1325 149006.46875 207 174.1039 31464.783203125 42 175.0754 63744.77734375 88 175.1118 118520.8828125 164 175.1481 39723.26171875 54 177.0546 37624.44921875 51 177.091 66894.3359375 92 177.1274 77559.4375 107 179.0703 295784.75 412 183.1168 42945.26953125 58 185.0961 24772.40625 33 185.1325 104920.9765625 145 187.1118 40163.46484375 55 187.1481 79503.8671875 110 189.091 66587.5234375 91 189.1274 122585.4453125 170 191.1067 43902.92578125 60 191.1431 29581.6953125 40 193.0859 33115.19140625 45 197.1325 50258.3671875 69 199.1118 34793.53515625 47 199.1481 36924.23828125 50 201.091 28230.73046875 38 201.1274 32417.62890625 44 202.0988 80097.5625 110 203.1067 44135.25 60 203.1431 32940.91796875 45 205.1223 55104.09765625 75 207.0652 32732.984375 44 213.1274 26214.158203125 35 215.1067 30532.015625 41 217.1223 80326.5859375 111 227.1795 35638.43359375 48 245.19 24170.974609375 32 //

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