ACCESSION: MSBNK-AAFC-AC000689
RECORD_TITLE: Herqueichrysin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Herqueichrysin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₀H₂₀O₆
CH$EXACT_MASS: 356.12598
CH$SMILES: CC1C(C2=C(O1)C3=C4C(=C2O)C(=CC(=O)C4=C(C(=C3O)O)OC)C)(C)C
CH$IUPAC: InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3
CH$LINK: INCHIKEY RFUGLBPILINWDW-UHFFFAOYSA-N
CH$LINK: CAS 35943-23-8
CH$LINK: PUBCHEM CID:304248
CH$LINK: CHEMSPIDER 269041
CH$LINK: KNAPSACK C00018835

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$CHROMATOGRAPHY: RETENTION_TIME 4.35
AC$CHROMATOGRAPHY: NAPS_RTI 1612
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 327.0873
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1327
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$SPLASH: splash10-004i-0029000000-bdb11f96dd0ed207b6fa
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  258.0531 C14H10O5+ 3.24
  286.048 C15H10O6+ 2.89
  299.056 C16H11O6+ 3.34
  299.0924 C17H15O5+ 3.36
  300.064 C16H12O6+ 3.91
  301.0716 C16H13O6+ 3.15
  309.0767 C18H13O5+ 3.1
  313.0716 C17H13O6+ 3.03
  327.0873 C18H15O6+ 3.05
  357.1347 C20H21O6+ 4.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  258.0523 1944357.25 31
  286.0472 6454801.5 108
  299.055 4048004.25 67
  299.0914 7769582.0 130
  300.0628 1958183.875 32
  301.0707 5212242.5 87
  309.0757 2290745.75 37
  313.0707 8650555.0 145
  327.0863 59186640.0 999
  357.1333 1986888.0 32
//