ACCESSION: MSBNK-AAFC-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
//