MassBank Record: AC000702



 Aurofusarin; 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: AC000702
RECORD_TITLE: Aurofusarin; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 3.68 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 556.0621 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: splash10-0a4l-0000390000-c8372ee672e642e91ed5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 231.0282 C12H7O5+ -2.54 456.082 C26H16O8+ -4.28 457.0542 C25H13O9+ -2.59 482.0618 C27H14O9+ -2.92 483.069 C27H15O9+ -4.21 484.0777 C27H16O9+ -2.4 485.049 C26H13O10+ -2.66 496.0412 C27H12O10+ -2.55 497.0487 C27H13O10+ -3.2 500.0728 C27H16O10+ -1.94 510.0574 C28H14O10+ -1.41 511.0639 C28H15O10+ -4.0 512.0726 C28H16O10+ -2.28 513.0438 C27H13O11+ -2.73 516.0671 C27H16O11+ -3.06 524.0357 C28H12O11+ -3.2 525.0432 C28H13O11+ -3.81 528.0675 C28H16O11+ -2.23 539.0595 C29H15O11+ -2.51 541.0386 C28H13O12+ -2.79 556.0621 C29H16O12+ -2.68 571.0854 C30H19O12+ -2.92 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 231.0288 52007.91015625 42 286.3101 39009.53515625 31 456.084 92448.9921875 76 457.0554 50334.9296875 41 482.0632 38580.2109375 31 483.071 40028.79296875 32 484.0789 269565.03125 225 485.0503 574101.6875 481 496.0425 221139.09375 184 497.0503 156726.28125 130 500.0738 118560.1328125 98 510.0581 92631.3203125 76 511.0659 249465.3125 208 512.0738 47044.51953125 38 513.0452 231714.1875 193 516.0687 177615.53125 148 524.0374 60849.9921875 50 525.0452 176700.796875 147 528.0687 366399.09375 307 539.0609 97989.1796875 81 541.0401 642144.0625 539 556.0636 1189135.375 999 571.0871 173314.296875 144 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)