ACCESSION: MSBNK-AAFC-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
//