MassBank Record: AC000822



 Andrastin D; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000822
RECORD_TITLE: Andrastin D; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.95 AC$CHROMATOGRAPHY: NAPS_RTI 1400 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 121.1014 MS$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$SPLASH: splash10-0aw9-1920000000-75125a7bf5eb8ef02b75 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0549 C6H7+ 8.4 81.0706 C6H9+ 8.78 83.0134 C4H3O2+ 7.81 83.0498 C5H7O1+ 7.87 83.0862 C6H11+ 7.94 85.0288 C4H5O2+ 4.66 85.0653 C5H9O1+ 5.9 91.0545 C7H7+ 2.9 93.0704 C7H9+ 5.5 95.0496 C6H7O1+ 4.78 95.086 C7H11+ 4.84 97.0653 C6H9O1+ 5.17 97.1017 C7H13+ 5.23 99.0808 C6H11O1+ 3.53 105.0703 C8H9+ 3.92 107.0859 C8H11+ 3.36 109.065 C7H9O1+ 1.85 109.1016 C8H13+ 3.74 111.0809 C7H11O1+ 4.05 111.117 C8H15+ 1.4 117.0701 C9H9+ 1.81 119.0857 C9H11+ 1.34 121.0651 C8H9O1+ 2.49 121.1014 C9H13+ 1.72 123.0807 C8H11O1+ 2.03 123.117 C9H15+ 1.27 125.0595 C7H9O2+ -1.66 125.0964 C8H13O1+ 2.38 127.1118 C8H15O1+ 0.36 131.0856 C10H11+ 0.46 133.1013 C10H13+ 0.81 135.0805 C9H11O1+ 0.37 135.1169 C10H15+ 0.41 137.0594 C8H9O2+ -2.25 137.0961 C9H13O1+ -0.01 137.1323 C10H17+ -1.43 139.075 C8H11O2+ -2.59 139.1119 C9H15O1+ 1.05 143.085 C11H11+ -3.77 145.1012 C11H13+ 0.06 147.0806 C10H11O1+ 1.02 147.1168 C11H15+ -0.3 149.0599 C9H9O2+ 1.29 149.0961 C10H13O1+ -0.01 149.1326 C11H17+ 0.7 151.039 C8H7O3+ 0.23 151.0755 C9H11O2+ 0.93 151.1118 C10H15O1+ 0.3 153.0548 C8H9O3+ 1.19 157.1014 C12H13+ 1.32 159.0801 C11H11O1+ -2.2 159.1168 C12H15+ -0.28 161.0962 C11H13O1+ 0.61 161.1324 C12H17+ -0.6 163.0753 C10H11O2+ -0.37 163.1117 C11H15O1+ -0.33 163.1478 C12H19+ -2.13 165.091 C10H13O2+ -0.07 165.1273 C11H17O1+ -0.64 169.0494 C8H9O4+ -0.76 169.1007 C13H13+ -2.91 171.1167 C13H15+ -0.84 173.0963 C12H13O1+ 1.14 173.1324 C13H17+ -0.55 175.0757 C11H11O2+ 1.94 175.1117 C12H15O1+ -0.31 175.1479 C13H19+ -1.42 177.0548 C10H9O3+ 1.03 177.091 C11H13O2+ -0.07 177.1275 C12H17O1+ 0.53 177.1639 C13H21+ 0.56 179.0702 C10H11O3+ -0.39 179.1063 C11H15O2+ -2.03 179.1427 C12H19O1+ -2.0 183.0653 C9H11O4+ 0.66 183.1165 C14H15+ -1.88 185.0965 C13H13O1+ 2.15 185.1323 C14H17+ -1.06 187.1121 C13H15O1+ 1.85 187.1481 C14H19+ -0.26 189.091 C12H13O2+ -0.06 189.1273 C13H17O1+ -0.56 191.0699 C11H11O3+ -1.94 191.1065 C12H15O2+ -0.86 191.1427 C13H19O1+ -1.87 193.0858 C11H13O3+ -0.63 193.1589 C13H21O1+ 0.98 197.0804 C10H13O4+ -2.19 197.1319 C15H17+ -3.02 199.1116 C14H15O1+ -0.77 199.1481 C15H19+ -0.24 201.0908 C13H13O2+ -1.05 201.1269 C14H17O1+ -2.52 201.1638 C15H21+ 0.0 202.0985 C13H14O2+ -1.67 203.1067 C13H15O2+ 0.18 203.1429 C14H19O1+ -0.78 203.1793 C15H23+ -0.75 205.0867 C12H13O3+ 3.79 205.1224 C13H17O2+ 0.41 205.1585 C14H21O1+ -1.02 207.0652 C11H11O4+ 0.1 207.1008 C12H15O3+ -3.74 211.0958 C11H15O4+ -3.24 211.1479 C16H19+ -1.17 213.1273 C15H17O1+ -0.5 215.1071 C14H15O2+ 2.03 215.1427 C15H19O1+ -1.66 217.1223 C14H17O2+ -0.07 217.1578 C15H21O1+ -4.19 217.1945 C16H25+ -2.78 219.1022 C13H15O3+ 2.86 219.1374 C14H19O2+ -2.59 219.1739 C15H23O1+ -2.11 221.1168 C13H17O3+ -1.93 223.0962 C12H15O4+ -1.27 225.1272 C16H17O1+ -0.92 225.1636 C17H21+ -0.89 227.1076 C15H15O2+ 4.12 227.1423 C16H19O1+ -3.34 227.1792 C17H23+ -1.11 229.1219 C15H17O2+ -1.82 231.1034 C14H15O3+ 7.9 231.138 C15H19O2+ 0.14 233.1165 C14H17O3+ -3.11 233.1528 C15H21O2+ -3.52 237.1109 C13H17O4+ -5.21 241.1224 C16H17O2+ 0.35 243.138 C16H19O2+ 0.13 245.1178 C15H17O3+ 2.34 245.19 C17H25O1+ -0.06 247.1327 C15H19O3+ -0.72 253.1582 C18H21O1+ -2.01 255.137 C17H19O2+ -3.79 257.1531 C17H21O2+ -2.02 259.1323 C16H19O3+ -2.23 265.1585 C19H21O1+ -0.79 271.1687 C18H23O2+ -2.11 283.17 C19H23O2+ 2.57 295.1684 C20H23O2+ -2.95 295.2054 C21H27O1+ -0.9 300.1849 C23H24+ -7.92 323.1984 C22H27O2+ -6.73 323.2372 C23H31O1+ 0.71 327.2308 C22H31O2+ -3.3 337.2158 C23H29O2+ -1.27 351.2318 C24H31O2+ -0.23 355.2266 C23H31O3+ -0.53 361.2148 C25H29O2+ -3.95 369.2422 C24H33O3+ -0.66 379.2259 C25H31O3+ -2.35 397.2366 C25H33O4+ -1.89 PK$NUM_PEAK: 160 PK$PEAK: m/z int. rel.int. 56.9656 20864.953125 38 57.0708 25623.884765625 47 67.055 63655.2734375 119 69.0342 21699.94140625 40 69.0706 151645.125 286 71.0499 28061.6953125 52 79.0542 41166.8671875 76 81.0699 147902.09375 279 83.0128 251984.015625 476 83.0491 62299.6875 117 83.0855 86461.9609375 162 85.0284 19817.3671875 36 85.0648 22137.369140625 40 91.0542 43413.5390625 81 93.0699 169227.5625 319 95.0491 58779.3046875 110 95.0855 230373.71875 435 97.0648 70148.5859375 131 97.1012 43829.0234375 82 99.0804 41770.7578125 78 105.0699 123905.8125 233 107.0855 488030.90625 923 109.0648 56685.0859375 106 109.1012 283215.65625 535 111.0804 40421.07421875 75 111.1168 18373.36328125 33 117.0699 20501.048828125 37 119.0855 300835.8125 568 121.0648 62987.37890625 118 121.1012 527790.8125 999 123.0804 100242.8359375 188 123.1168 183707.890625 347 125.0597 28778.759765625 53 125.0961 43976.921875 82 127.1118 17859.9921875 32 131.0855 91070.5703125 171 133.1012 464050.34375 878 135.0804 146733.71875 277 135.1168 302209.53125 571 137.0597 21186.619140625 39 137.0961 150481.65625 284 137.1325 34509.73046875 64 139.0754 18132.498046875 33 139.1118 18380.16015625 33 143.0855 30550.689453125 56 145.1012 238235.984375 450 147.0804 77255.4453125 145 147.1168 231665.921875 437 149.0597 24704.244140625 45 149.0961 185568.078125 350 149.1325 79253.78125 149 151.039 410734.6875 777 151.0754 37920.8984375 70 151.1118 140701.828125 265 153.0546 45797.3984375 85 157.1012 92896.2265625 175 159.0804 17025.47265625 31 159.1168 396955.90625 751 161.0961 98136.4375 184 161.1325 220807.1875 417 163.0754 37885.87890625 70 163.1118 440237.03125 833 163.1481 121960.125 230 165.091 69905.3671875 131 165.1274 248679.328125 470 169.0177 31279.22265625 58 169.0495 168789.96875 318 169.1012 17039.83203125 31 171.1168 186389.734375 352 173.0961 41529.55859375 77 173.1325 221030.46875 417 175.0754 51768.84765625 97 175.1118 125635.046875 237 175.1481 75182.203125 141 177.0546 31143.16015625 58 177.091 147617.8125 278 177.1274 131736.390625 248 177.1638 30446.8046875 56 179.0703 331965.28125 627 179.1067 24236.59765625 44 179.1431 28086.18359375 52 183.0652 60856.19921875 114 183.1168 27004.8046875 50 185.0961 18778.12890625 34 185.1325 135338.53125 255 187.1118 53883.34375 101 187.1481 205700.90625 388 189.091 103641.640625 195 189.1274 141712.453125 267 191.0703 28017.328125 52 191.1067 150321.046875 283 191.1431 91261.3203125 171 193.0859 98761.40625 186 193.1587 37651.03515625 70 197.0808 18354.232421875 33 197.1325 23552.759765625 43 199.1118 42043.7109375 78 199.1481 43853.40234375 82 201.091 26886.59765625 49 201.1274 45512.1171875 85 201.1638 51283.54296875 96 202.0988 40547.75390625 75 203.1067 76809.2109375 144 203.1431 79109.703125 148 203.1795 49435.890625 92 205.0859 45912.87890625 85 205.1223 212763.734375 402 205.1587 151840.390625 286 207.0652 84959.203125 159 207.1016 54530.36328125 102 211.0965 79952.390625 150 211.1481 24247.369140625 44 213.1274 30939.904296875 57 215.1067 37591.75390625 70 215.1431 27122.6875 50 217.1223 292673.125 553 217.1587 21028.83984375 38 217.1951 18134.751953125 33 219.1016 69963.171875 131 219.138 68790.8515625 129 219.1744 18760.76953125 34 221.1172 19861.017578125 36 223.0965 23146.826171875 42 225.1274 20680.51171875 38 225.1638 31692.650390625 59 227.1067 24722.828125 45 227.1431 21647.826171875 40 227.1795 200964.359375 379 229.1223 47265.28515625 88 231.1016 25403.2265625 47 231.138 87346.2734375 164 233.1172 19176.447265625 35 233.1536 36393.921875 67 237.1121 56475.26171875 106 241.1223 34606.5703125 64 243.138 63049.4375 118 245.1172 70080.6875 131 245.19 169232.5 319 247.1329 35329.90234375 65 253.1587 19251.8046875 35 255.138 20036.1328125 36 257.1536 52582.36328125 98 259.1329 38328.1015625 71 265.1587 18686.43359375 34 271.1693 19341.833984375 35 282.174 21428.1484375 39 283.1693 53725.01953125 100 295.1693 22307.91015625 41 295.2057 21564.044921875 39 300.1873 27634.962890625 51 323.2006 22719.1484375 42 323.237 19925.76171875 36 327.2319 21567.9453125 39 337.2162 20982.30078125 38 351.2319 54117.91015625 101 355.2268 17233.169921875 31 361.2162 22358.654296875 41 369.2424 70562.546875 132 379.2268 51342.72265625 96 397.2374 43334.296875 81 //

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