ACCESSION: MSBNK-AAFC-AC000075
RECORD_TITLE: Averufin; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 311.0544
MS$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$SPLASH: splash10-03dr-0094000000-dbed28b80ea6ad04f9a9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  71.0498 C4H7O1+ 9.2
  95.0131 C5H3O2+ 3.66
  213.0542 C13H9O3+ -1.96
  229.0492 C13H9O4+ -1.43
  231.0283 C12H7O5+ -2.1
  237.0541 C15H9O3+ -2.19
  241.0491 C14H9O4+ -1.78
  255.0646 C15H11O4+ -2.27
  257.044 C14H9O5+ -1.7
  265.0491 C16H9O4+ -1.61
  269.0439 C15H9O5+ -2.0
  283.0597 C16H11O5+ -1.38
  285.0388 C15H9O6+ -1.92
  286.0465 C15H10O6+ -2.36
  293.0437 C17H9O5+ -2.52
  299.0544 C16H11O6+ -2.01
  311.0544 C17H11O6+ -1.93
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0491 459715.5 39
  95.0128 459884.21875 39
  213.0546 1552374.25 135
  229.0495 419097.71875 35
  231.0288 658323.75 57
  237.0546 502992.65625 43
  241.0495 3022228.75 265
  255.0652 538761.1875 46
  257.0444 855707.875 74
  265.0495 1024667.0625 89
  269.0444 3002128.5 263
  283.0601 1791668.25 156
  285.0393 7725434.5 679
  286.0472 396009.34375 33
  293.0444 405788.90625 34
  299.055 793082.5 68
  311.055 11348415.0 999
//