ACCESSION: MSBNK-AAFC-AC000708
RECORD_TITLE: Rubrofusarin; 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$NAME: Rubrofusarin
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.52
AC$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 230.0566
MS$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$SPLASH: splash10-0089-0090000000-b4341b67fa2eb971be49
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  185.0591 C12H9O2+ -3.29
  187.0384 C11H7O3+ -3.03
  199.0748 C13H11O2+ -2.81
  212.0462 C13H8O3+ -2.79
  225.0538 C14H9O3+ -3.63
  227.0696 C14H11O3+ -2.95
  229.0488 C13H9O4+ -3.18
  230.0566 C13H10O4+ -3.28
  240.0409 C14H8O4+ -3.34
  255.0643 C15H11O4+ -3.45
  258.0515 C14H10O5+ -2.96
  273.0748 C15H13O5+ -3.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  185.0597 1075815.875 36
  187.039 1049305.625 35
  199.0754 931799.5 31
  212.0468 2507276.5 86
  225.0546 1234654.25 41
  227.0703 7153107.5 247
  229.0495 1538242.375 52
  230.0574 28805420.0 999
  240.0417 1463161.0 49
  255.0652 3401230.0 117
  258.0523 8189780.5 283
  273.0757 19276658.0 668
//