ACCESSION: MSBNK-AAFC-AC000511
RECORD_TITLE: Griseofulvin; LC-ESI-ITFT; MS2; CE: 35; 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
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 Reference Standard (Level 1)

CH$NAME: Griseofulvin
CH$NAME: Amudane, Fulvicin, Grisactin
CH$NAME: (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₇ClO₆
CH$EXACT_MASS: 352.07135
CH$SMILES: C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
CH$IUPAC: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
CH$LINK: INCHIKEY DDUHZTYCFQRHIY-RBHXEPJQSA-N
CH$LINK: CAS 126-07-8
CH$LINK: PUBCHEM CID:441140
CH$LINK: CHEMSPIDER 389934
CH$LINK: KNAPSACK C00002398
CH$LINK: COMPTOX DTXSID8020674

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 3.32
AC$CHROMATOGRAPHY: NAPS_RTI 1011
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 165.0541
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0781
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$SPLASH: splash10-014i-6690000000-deb8570b911d1281a87b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0341 C4H5O1+ 8.78
  165.0541 C9H9O3+ -3.14
  215.0097 C9H8O4Cl1+ -3.96
  257.0567 C12H14O4Cl1+ -3.14
  285.0514 C13H14O5Cl1+ -3.57
  293.0567 C15H14O4Cl1+ -2.76
  311.0663 C15H16O5Cl1+ -5.69
  321.0513 C16H14O5Cl1+ -3.48
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0335 226284368.0 935
  165.0546 241629968.0 999
  215.0106 198950400.0 822
  257.0575 9870004.0 39
  285.0524 110434576.0 456
  293.0575 10441061.0 42
  311.0681 8482392.0 34
  321.0524 10114477.0 40
//