ACCESSION: MSBNK-AAFC-AC000072
RECORD_TITLE: Averufin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Averufin
CH$NAME: Averufine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₀H₁₆O₇
CH$EXACT_MASS: 368.08959
CH$SMILES: C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O
CH$IUPAC: InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1
CH$LINK: INCHIKEY RYFFZJHGQCKWMV-YUNKPMOVSA-N
CH$LINK: CAS 14016-29-6
CH$LINK: PUBCHEM CID:638296
CH$LINK: CHEMSPIDER 553843
CH$LINK: KNAPSACK C00000560
CH$LINK: COMPTOX DTXSID10891789

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 4.27
AC$CHROMATOGRAPHY: NAPS_RTI 1566
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 311.0543
MS$FOCUSED_ION: PRECURSOR_M/Z 369.0963
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$SPLASH: splash10-03xr-0029000000-21a2743d1ae60c76c83f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  285.0388 C15H9O6+ -1.92
  299.0544 C16H11O6+ -2.01
  309.0391 C17H9O6+ -0.8
  311.0543 C17H11O6+ -2.25
  327.0856 C18H15O6+ -2.15
  351.0856 C20H15O6+ -2.01
  369.0961 C20H17O7+ -2.08
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  285.0393 4138707.5 331
  299.055 3106955.5 248
  309.0393 635517.875 50
  311.055 12450356.0 999
  327.0863 1981287.25 158
  351.0863 2593377.5 207
  369.0969 6554260.0 525
//