ACCESSION: MSBNK-AAFC-AC000675
RECORD_TITLE: Scleroderolide; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Derek Holzscherer, Jacob Walsh, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Scleroderolide
CH$NAME: furo[2',3':5,6]napho[1,8-BC]pyran-5,6-dione,8,9-dihydro-3,7-dihydroxy-1,8,8,9-tetramethyl-,(9S)-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₆O₆
CH$EXACT_MASS: 328.09468
CH$SMILES: C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C
CH$IUPAC: InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1
CH$LINK: INCHIKEY MYDJDVOVZVSVIE-ZETCQYMHSA-N
CH$LINK: CAS 108354-17-2
CH$LINK: PUBCHEM CID:13786694
CH$LINK: COMPTOX DTXSID50893262

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$CHROMATOGRAPHY: RETENTION_TIME 4.54
AC$CHROMATOGRAPHY: NAPS_RTI 1710
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 273.0391
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1014
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$SPLASH: splash10-0600-0091000000-c98410f30640a01b2494
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  199.0389 C12H7O3+ -0.33
  211.039 C13H7O3+ 0.16
  213.0548 C13H9O3+ 0.85
  217.0495 C12H9O4+ -0.13
  225.0546 C14H9O3+ -0.08
  227.0337 C13H7O4+ -0.78
  241.0493 C14H9O4+ -0.95
  245.0444 C13H9O5+ -0.16
  255.0286 C14H7O5+ -0.73
  267.1014 C17H15O3+ -0.65
  268.0728 C16H12O4+ -0.77
  269.0443 C15H9O5+ -0.51
  273.0391 C14H9O6+ -0.91
  283.0959 C17H15O4+ -2.06
  287.0548 C15H11O6+ -0.7
  296.0677 C17H12O5+ -0.73
  311.0911 C18H15O5+ -0.95
  329.1014 C18H17O6+ -1.69
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  199.039 257589.359375 62
  211.039 152169.9375 36
  213.0546 147494.890625 35
  217.0495 131881.125 31
  225.0546 157899.546875 37
  227.0339 419942.03125 101
  241.0495 989632.3125 241
  245.0444 908750.8125 221
  255.0288 2603110.5 636
  267.1016 531743.4375 129
  268.073 772768.375 188
  269.0444 1446430.0 353
  273.0393 4084969.5 999
  283.0965 308931.53125 74
  287.055 1284009.75 313
  296.0679 443446.03125 107
  311.0914 1642931.25 401
  329.102 344175.0625 83
//