MassBank Record: AC000703



 Aurofusarin; 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: AC000703
RECORD_TITLE: Aurofusarin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Culture of Fusarium graminearum from DAOM

CH$NAME: Aurofusarin CH$NAME: Airofusorin CH$NAME: 5-hydroxy-7-(5-hydroxy-8-methoxy-2-methyl-4,6,9-trioxobenzo[g]chromen-7-yl)-8-methoxy-2-methylbenzo[g]chromene-4,6,9-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C30H18O12 CH$EXACT_MASS: 570.07979 CH$SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC CH$IUPAC: InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3 CH$LINK: INCHIKEY VSWWTKVILIZDGX-UHFFFAOYSA-N CH$LINK: CAS 13191-64-5 CH$LINK: PUBCHEM CID:99586 CH$LINK: CHEMSPIDER 89970 CH$LINK: COMPTOX DTXSID50157250
AC$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 3.68 AC$CHROMATOGRAPHY: NAPS_RTI 1236 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 485.049 MS$FOCUSED_ION: PRECURSOR_M/Z 571.0865 MS$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: splash10-052r-0000920000-580c5ca411dcb2081480 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 203.033 C11H7O4+ -4.31 221.0434 C11H9O5+ -4.7 231.0274 C12H7O5+ -6.0 244.0356 C13H8O5+ -4.15 257.0434 C14H9O5+ -4.04 297.0388 C16H9O6+ -1.84 399.0837 C24H15O6+ -6.52 413.0663 C24H13O7+ 1.79 426.0739 C25H14O7+ 1.2 427.0793 C25H15O7+ -4.48 429.0586 C24H13O8+ -4.36 441.0588 C25H13O8+ -3.79 454.0681 C26H14O8+ -0.44 455.075 C26H15O8+ -2.47 456.0829 C26H16O8+ -2.3 457.0536 C25H13O9+ -3.9 468.0448 C26H12O9+ -5.89 469.0536 C26H13O9+ -3.8 471.0713 C26H15O9+ 0.56 482.0621 C27H14O9+ -2.3 483.07 C27H15O9+ -2.14 484.0776 C27H16O9+ -2.6 485.049 C26H13O10+ -2.66 496.041 C27H12O10+ -2.96 497.0487 C27H13O10+ -3.2 510.0565 C28H14O10+ -3.17 511.0643 C28H15O10+ -3.22 513.0432 C27H13O11+ -3.9 516.067 C27H16O11+ -3.26 525.0443 C28H13O11+ -1.72 528.0685 C28H16O11+ -0.34 541.0381 C28H13O12+ -3.72 556.0617 C29H16O12+ -3.4 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 203.0339 48844.79296875 60 221.0444 44605.3984375 55 231.0288 44555.83984375 55 244.0366 45853.81640625 56 257.0444 45580.6328125 56 297.0393 47347.24609375 58 399.0863 27546.513671875 33 413.0656 37441.1171875 46 426.0734 32110.16796875 39 427.0812 37262.1328125 45 429.0605 62033.78515625 77 439.0381 35631.359375 43 441.0605 176823.40625 221 454.0683 54232.19921875 67 455.0761 60057.265625 74 456.084 180588.25 226 457.0554 387035.25 486 468.0476 62935.67578125 78 469.0554 103697.046875 129 471.071 31174.384765625 38 482.0632 84078.4140625 104 483.071 53227.359375 66 484.0789 117915.9453125 147 485.0503 793266.875 999 496.0425 170138.609375 213 497.0503 155214.109375 194 500.0791 47542.76171875 58 510.0581 70446.8203125 87 511.0659 62446.4453125 77 513.0452 120725.2890625 151 516.0687 45337.015625 56 525.0452 145285.078125 182 528.0687 55268.0390625 68 541.0401 79688.03125 99 556.0636 37922.16796875 46 //

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