ACCESSION: MSBNK-AAFC-AC000704
RECORD_TITLE: Aurofusarin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 457.0542
MS$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$SPLASH: splash10-056r-0010900000-332970aea2f51b408bc7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  107.0128 C6H3O2+ 0.45
  174.0309 C10H6O3+ -1.38
  175.0387 C10H7O3+ -1.52
  192.0413 C10H8O4+ -2.09
  193.049 C10H9O4+ -2.74
  201.0535 C12H9O3+ -5.56
  203.0334 C11H7O4+ -2.34
  213.0534 C13H9O3+ -5.72
  221.0439 C11H9O5+ -2.43
  231.0281 C12H7O5+ -2.97
  242.0561 C14H10O4+ -5.18
  257.0436 C14H9O5+ -3.26
  260.0313 C13H8O6+ -0.85
  269.0443 C15H9O5+ -0.51
  297.0381 C16H9O6+ -4.2
  373.0313 C28H5O2+ 7.76
  384.0624 C23H12O6+ -1.11
  385.0696 C23H13O6+ -2.73
  389.0277 C21H9O8+ -3.77
  398.0786 C24H14O6+ 0.31
  399.0886 C24H15O6+ 5.75
  401.0257 C29H5O3+ 5.95
  401.0704 C16H17O12+ -2.53
  413.0649 C24H13O7+ -1.6
  416.0513 C23H12O8+ -3.24
  423.049 C25H11O7+ -2.15
  426.074 C25H14O7+ 1.44
  427.0809 C25H15O7+ -0.74
  429.0595 C24H13O8+ -2.27
  440.0503 C25H12O8+ -5.33
  441.0592 C25H13O8+ -2.88
  443.0747 C25H15O8+ -3.21
  453.0591 C26H13O8+ -3.03
  454.0669 C26H14O8+ -3.08
  455.0763 C26H15O8+ 0.39
  456.0821 C26H16O8+ -4.06
  457.0542 C25H13O9+ -2.59
  468.0451 C26H12O9+ -5.25
  469.053 C26H13O9+ -5.08
  481.0548 C27H13O9+ -1.21
  482.0607 C27H14O9+ -5.2
  485.049 C26H13O10+ -2.66
  497.049 C27H13O10+ -2.6
  525.0445 C28H13O11+ -1.34
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  107.0128 15276.3642578125 32
  174.0311 29643.646484375 63
  175.039 22319.052734375 47
  192.0417 21046.498046875 44
  193.0495 23148.052734375 49
  201.0546 15930.4892578125 33
  203.0339 75427.828125 162
  213.0546 18261.583984375 38
  221.0444 65363.1875 140
  231.0288 26566.9296875 56
  242.0574 17493.84375 36
  257.0444 29823.50390625 63
  260.0315 15925.9765625 33
  269.0444 17715.8046875 37
  297.0393 29232.6015625 62
  373.0284 32557.044921875 69
  384.0628 15141.572265625 31
  385.0707 39225.40625 84
  389.0292 25101.53125 53
  398.0785 31849.5703125 68
  399.0863 37751.59375 80
  401.0233 20535.337890625 43
  401.0714 45636.72265625 97
  413.0656 119853.3359375 258
  416.0526 18760.064453125 39
  423.0499 66514.203125 143
  426.0734 30077.462890625 64
  427.0812 58835.078125 126
  429.0605 414506.03125 897
  439.0397 33061.94140625 70
  440.0526 28833.513671875 61
  441.0605 113917.875 245
  443.0761 16997.646484375 35
  453.0605 25328.044921875 53
  454.0683 27078.859375 57
  455.0761 35783.87109375 76
  456.084 22495.75 47
  457.0554 461458.46875 999
  468.0476 17676.931640625 37
  469.0554 55626.28515625 119
  481.0554 20426.494140625 43
  482.0632 16887.216796875 35
  485.0503 77996.046875 168
  497.0503 68480.234375 147
  525.0452 23149.375 49
//