ACCESSION: MSBNK-AAFC-AC000707
RECORD_TITLE: Rubrofusarin; 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$NAME: Rubrofusarin
CH$NAME: Rubrafusarin
CH$NAME: 5,6-Dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06846
CH$SMILES: CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC
CH$IUPAC: InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
CH$LINK: INCHIKEY FPNKCZKRICBAKG-UHFFFAOYSA-N
CH$LINK: CAS 3567-00-8
CH$LINK: PUBCHEM CID:72537
CH$LINK: CHEMSPIDER 65436
CH$LINK: KNAPSACK C00002445
CH$LINK: COMPTOX DTXSID90189171

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$CHROMATOGRAPHY: RETENTION_TIME 2.52
AC$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 273.0748
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0752
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$SPLASH: splash10-00di-0090000000-f4079ad11d3840dcd277
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  227.0697 C14H11O3+ -2.51
  230.0566 C13H10O4+ -3.28
  255.0643 C15H11O4+ -3.45
  258.0515 C14H10O5+ -2.96
  273.0748 C15H13O5+ -3.45
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  227.0703 2438148.5 38
  230.0574 5635929.0 90
  255.0652 2431824.25 38
  258.0523 6197041.5 99
  273.0757 61409612.0 999
//