ACCESSION: MSBNK-AAFC-AC000701
RECORD_TITLE: Aurofusarin; LC-ESI-ITFT; MS2; CE: 20; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.68
AC$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 571.0853
MS$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$SPLASH: splash10-00di-0000090000-02454b1bcaeca628d8f4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  511.0642 C28H15O10+ -3.41
  539.0587 C29H15O11+ -4.0
  541.0377 C28H13O12+ -4.46
  556.062 C29H16O12+ -2.86
  571.0853 C30H19O12+ -3.1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  511.0659 235729.984375 68
  539.0609 134947.453125 38
  541.0401 146838.28125 42
  556.0636 1435132.5 419
  571.0871 3412637.25 999
//