MassBank Record: AC000703

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Aurofusarin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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: 570.079790000000002692104317247867584228515625
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$LINK: CAS 13191-64-5
CH$LINK: CHEMSPIDER 89970
CH$LINK: COMPTOX DTXSID50157250
CH$LINK: INCHIKEY VSWWTKVILIZDGX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:99586

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: RETENTION_TIME 3.68
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-052r-0000920000-580c5ca411dcb2081480
PK$ANNOTATION: 203.033 C11H7O4+ -4.31
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
//