MassBank Record: AC000675

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Scleroderolide; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 328.09467999999998255589161999523639678955078125
CH$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: CAS 108354-17-2
CH$LINK: COMPTOX DTXSID50893262
CH$LINK: INCHIKEY MYDJDVOVZVSVIE-ZETCQYMHSA-N
CH$LINK: PUBCHEM CID:13786694

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1710
AC$CHROMATOGRAPHY: RETENTION_TIME 4.54
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0600-0091000000-c98410f30640a01b2494
PK$ANNOTATION: 199.0389 C12H7O3+ -0.33
  211.039 C13H7O3+ 0.16
  217.0495 C12H9O4+ -0.13
  225.0546 C14H9O3+ -0.08
  245.0444 C13H9O5+ -0.16
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
//