ACCESSION: MSBNK-AAFC-AC000674
RECORD_TITLE: Scleroderolide; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$SPLASH: splash10-00fr-0097000000-7788acb6a9dc72d90331
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  245.0443 C13H9O5+ -0.56
  255.0286 C14H7O5+ -0.73
  269.0443 C15H9O5+ -0.51
  273.0391 C14H9O6+ -0.91
  287.0547 C15H11O6+ -1.05
  311.091 C18H15O5+ -1.27
  329.1016 C18H17O6+ -1.08
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  245.0444 218654.296875 33
  255.0288 537870.4375 84
  269.0444 382448.6875 59
  273.0393 6307758.5 999
  287.055 2755900.0 435
  311.0914 2598920.0 411
  329.102 5724323.0 906
//