MassBank Record: AC000764



 Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000764
RECORD_TITLE: Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 485.1597 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: splash10-0mil-0000910000-da05ec3ed983573b442c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 166.9973 C7H3O5- -7.63 184.0236 C4H8O8- 6.34 335.1641 C22H23O3- -3.5 351.1589 C22H23O4- -3.66 377.1385 C23H21O5- -2.5 379.1542 C23H23O5- -2.36 385.1071 C24H17O5- -2.7 403.1185 C24H19O6- -0.5 405.173 C28H23N1O2- -1.07 413.1745 C27H25O4- -3.23 417.1704 C26H25O5- -0.83 419.1492 C25H23O6- -1.92 429.0963 C25H17O7- -3.86 437.1588 C25H25O7- -4.04 441.1697 C28H25O5- -2.37 443.1489 C27H23O6- -2.49 444.1566 C27H24O6- -2.77 456.18 C25H28O8- 2.29 457.1649 C28H25O6- -1.65 459.1828 C28H27O6- 3.25 461.1599 C27H25O7- -1.44 467.1501 C29H23O6- 0.21 484.1761 C29H26N1O6- -0.93 485.1597 C29H25O7- -1.78 502.1864 C29H28N1O7- -1.42 503.1697 C29H27O8- -2.84 529.1494 C30H25O9- -1.86 547.1614 C30H27O10- 0.83 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 114.018 118982.1484375 37 166.9986 340777.625 109 184.0224 254126.828125 81 335.1653 165219.09375 52 351.1602 180394.84375 57 377.1394 184625.3125 58 379.1551 473539.78125 152 385.1081 212723.5625 67 403.1187 229186.84375 73 405.1283 530964.375 171 405.1734 149621.59375 47 413.1758 176008.9375 56 417.1707 882441.8125 285 419.15 757565.5 244 429.098 424832.0 136 433.1606 151226.765625 48 437.1606 147289.15625 46 441.1707 2146021.75 694 443.15 488973.09375 157 444.1578 191576.390625 61 456.179 230760.234375 73 457.1657 411132.875 132 459.1813 1431648.0 463 461.1606 2627589.25 850 467.15 190333.78125 60 484.1766 459515.4375 147 485.1606 3085229.5 999 502.1871 1773043.75 573 503.1711 230046.9375 73 529.1504 508837.75 163 547.1609 142454.796875 45 //

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