MassBank Record: AC000763



 Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000763
RECORD_TITLE: Viridicatumtoxin; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 502.1866 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: splash10-0udi-0000590000-8043216d27697f15763e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 184.0239 C7H6N1O5- -6.64 379.1553 C23H23O5- 0.54 405.1724 C28H23N1O2- -2.55 417.1695 C26H25O5- -2.99 419.1491 C25H23O6- -2.16 441.1699 C28H25O5- -1.92 459.1827 C28H27O6- 3.03 461.1599 C27H25O7- -1.44 484.1757 C29H26N1O6- -1.76 485.16 C29H25O7- -1.17 502.1866 C29H28N1O7- -1.02 503.1699 C29H27O8- -2.44 529.1497 C30H25O9- -1.3 546.1763 C30H28N1O9- -1.16 547.1604 C30H27O10- -1.0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 184.0251 533377.5 109 379.1551 363320.875 74 405.1261 333392.21875 68 405.1734 168826.34375 33 417.1707 228635.484375 46 419.15 361591.625 73 441.1707 449786.53125 92 459.1813 873206.75 179 461.1606 987008.1875 203 484.1766 347692.4375 70 485.1606 1765968.25 364 502.1871 4830670.5 999 503.1711 414713.34375 84 520.1967 557495.3125 114 529.1504 1034088.75 213 546.1769 514810.65625 105 547.1609 1522150.25 314 564.187 892064.125 183 //

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