MassBank Record: AC000766



 Viridicatumtoxin; 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: AC000766
RECORD_TITLE: Viridicatumtoxin; 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
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Viridicatumtoxin CH$NAME: (1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C30H31NO10 CH$EXACT_MASS: 565.19478 CH$SMILES: CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C CH$IUPAC: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1 CH$LINK: INCHIKEY FNSQKFOXORBCCC-WBWZXODPSA-N CH$LINK: CAS 39277-41-3 CH$LINK: PUBCHEM CID:54686377 CH$LINK: CHEMSPIDER 29355821
AC$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 346.0837 MS$FOCUSED_ION: PRECURSOR_M/Z 564.188 MS$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: splash10-022a-0019000000-b9d11762592a07e64930 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 135.0075 C7H3O3- -9.29 150.0179 C4H6O6- 6.25 166.9971 C7H3O5- -8.83 237.0558 C15H9O3- 0.38 239.0342 C14H7O4- -3.21 239.0717 C15H11O3- 1.41 249.0543 C16H9O3- -5.66 250.0641 C16H10O3- 2.26 263.0707 C17H11O3- -2.52 264.0795 C17H12O3- 1.18 265.0498 C16H9O4- -3.09 265.0866 C17H13O3- -1.56 275.0688 C18H11O3- -9.31 277.0509 C17H9O4- 1.01 278.0574 C17H10O4- -3.76 279.0672 C17H11O4- 3.33 280.0735 C17H12O4- -2.14 287.07 C19H11O3- -4.74 289.0497 C18H9O4- -3.18 289.0879 C19H13O3- 3.06 290.0941 C19H14O3- -2.55 291.0668 C18H11O4- 1.81 291.1008 C19H15O3- -6.41 293.0452 C17H9O5- -1.13 293.0811 C18H13O4- -2.81 295.0255 C16H7O6- 2.41 295.0968 C18H15O4- -2.63 299.0714 C20H11O3- 0.13 300.0778 C20H12O3- -4.63 301.086 C20H13O3- -3.37 302.0945 C20H14O3- -1.13 303.066 C19H11O4- -0.9 303.1007 C20H15O3- -6.49 304.0734 C19H12O4- -2.3 305.0452 C18H9O5- -1.08 305.0812 C19H13O4- -2.37 305.1154 C20H17O3- -9.56 307.0607 C18H11O5- -1.57 308.0665 C18H12O5- -8.14 309.0409 C17H9O6- 1.49 313.0871 C21H13O3- 0.27 314.0944 C21H14O3- -1.4 315.066 C20H11O4- -0.86 315.1004 C21H15O3- -7.19 316.0742 C20H12O4- 0.32 317.0445 C19H9O5- -3.25 317.0817 C20H13O4- -0.71 318.0522 C19H10O5- -3.63 318.089 C20H14O4- -2.36 319.0237 C18H7O6- -3.41 319.0612 C19H11O5- 0.06 319.1331 C21H19O3- -2.73 320.0686 C19H12O5- -1.27 320.1402 C21H20O3- -4.99 321.0763 C19H13O5- -1.66 322.1557 C21H22O3- -5.43 325.0859 C22H13O3- -3.43 326.0937 C22H14O3- -3.5 327.0659 C21H11O4- -1.14 328.0737 C21H12O4- -1.21 329.0451 C20H9O5- -1.31 329.0813 C21H13O4- -1.9 329.1161 C22H17O3- -6.74 331.0612 C20H11O5- 0.05 331.0979 C21H15O4- 0.98 332.0669 C20H12O5- -6.35 333.0461 C15H11N1O8- -8.65 333.0767 C20H13O5- -0.4 333.1134 C21H17O4- 0.52 334.049 C19H10O6- 2.2 334.0845 C20H14O5- -0.48 335.0204 C18H7O7- 2.1 335.0563 C19H11O6- 0.62 335.0924 C20H15O5- -0.26 335.1658 C22H23O3- 1.57 336.1359 C21H20O4- -2.4 341.0812 C22H13O4- -2.12 342.0889 C22H14O4- -2.48 343.0602 C21H11O5- -2.86 343.0972 C22H15O4- -1.1 344.0671 C21H12O5- -5.55 345.0394 C20H9O6- -3.01 345.0764 C21H13O5- -1.26 346.0475 C20H10O6- -2.21 346.0837 C21H14O5- -2.77 347.0545 C20H11O6- -4.59 347.0926 C21H15O5- 0.33 348.0639 C20H12O6- -0.05 349.0713 C20H13O6- -1.27 351.0503 C19H11O7- -2.0 351.159 C22H23O4- -3.37 353.079 C23H13O4- -8.28 355.0603 C22H11O5- -2.48 355.0978 C23H15O4- 0.63 357.0385 C21H9O6- -5.43 357.0713 C29H9- 0.9 357.1131 C23H17O4- -0.36 358.0819 C22H14O5- -7.71 359.0545 C21H11O6- -4.43 359.0928 C22H15O5- 0.87 360.0617 C21H12O6- -6.16 360.101 C22H16O5- 1.91 361.0337 C20H9O7- -4.57 361.0694 C21H13O6- -6.49 361.1079 C22H17O5- -0.66 362.0794 C21H14O6- -0.47 363.0867 C21H15O6- -1.92 363.1276 C25H17N1O2- 3.09 364.1344 C25H18N1O2- 0.26 368.0677 C23H12O5- -3.55 369.0752 C23H13O5- -4.43 370.0838 C23H14O5- -2.32 371.0538 C22H11O6- -6.18 371.0936 C23H15O5- 3.0 372.0617 C22H12O6- -5.96 373.0704 C22H13O6- -3.6 374.0787 C22H14O6- -2.33 375.0495 C21H11O7- -4.0 377.0648 C21H13O7- -4.92 377.1391 C23H21O5- -0.91 379.1552 C23H23O5- 0.28 383.0902 C24H15O5- -5.97 383.1316 C28H17N1O1- 0.08 385.0649 C30H9O1- -2.57 385.1101 C27H15N1O2- -1.89 386.0788 C23H14O6- -1.99 387.0867 C23H15O6- -1.8 387.121 C24H19O5- -7.21 388.096 C23H16O6- 2.0 390.0732 C22H14O7- -3.28 401.1025 C24H17O6- -1.37 402.1479 C25H22O5- 1.57 404.1271 C24H20O6- 1.42 411.1232 C26H19O5- -1.44 413.0665 C24H13O7- -0.37 414.0743 C24H14O7- -0.43 417.171 C26H25O5- 0.61 419.1495 C25H23O6- -1.2 425.1379 C27H21O5- -3.63 427.1177 C26H19O6- -2.34 429.136 C29H19N1O3- -2.42 441.169 C28H25O5- -3.96 443.1497 C27H23O6- -0.69 455.1162 C30H17N1O4- -0.22 461.1587 C27H25O7- -4.05 PK$NUM_PEAK: 154 PK$PEAK: m/z int. rel.int. 68.9965 57920.42578125 87 95.0123 28437.291015625 42 99.0069 31699.9140625 47 111.0071 102283.6796875 155 123.0069 133944.125 204 135.0088 26360.314453125 39 139.0018 108266.65625 164 141.0175 104123.625 158 149.9942 56417.5703125 85 150.017 60752.41796875 92 166.9986 149156.0625 227 237.0557 23566.1171875 35 239.035 29190.03125 43 239.0714 21346.84765625 31 249.0557 73710.4140625 111 250.0635 57275.50390625 86 263.0714 32074.373046875 48 264.0792 97858.390625 148 265.0506 91871.9296875 139 265.087 133660.71875 203 275.0714 28027.7734375 41 277.0506 26222.78515625 39 278.0584 25169.337890625 37 279.0663 75072.1796875 114 280.0741 196083.546875 299 287.0714 33915.8828125 50 289.0506 26104.935546875 38 289.087 30069.935546875 45 290.0948 23907.75390625 35 291.0663 20930.037109375 31 291.1027 21051.697265625 31 293.0455 199611.625 304 293.0819 58423.9296875 88 295.0248 65786.484375 99 295.0976 68735.3203125 104 299.0714 26860.630859375 40 300.0792 28441.52734375 42 301.087 67062.0703125 101 302.0948 65010.421875 98 303.0663 166003.796875 253 303.1027 50981.17578125 77 304.0741 32195.736328125 48 305.0455 77892.2109375 118 305.0819 55741.71875 84 305.1183 101322.1328125 154 307.0612 85102.734375 129 308.069 101650.8984375 154 309.0404 27218.0234375 40 313.087 57464.14453125 87 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