ACCESSION: MSBNK-AAFC-AC000512
RECORD_TITLE: Griseofulvin; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 69.034
MS$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$SPLASH: splash10-014i-9880000000-7a15f13000b680332a46
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.034 C4H5O1+ 7.33
  122.036 C7H6O2+ -1.88
  150.0306 C8H6O3+ -3.6
  165.054 C9H9O3+ -3.74
  171.9915 C7H5O3Cl1+ -3.86
  199.9864 C8H5O4Cl1+ -3.37
  215.0097 C9H8O4Cl1+ -3.96
  217.9969 C8H7O5Cl1+ -3.38
  224.0226 C11H9O3Cl1+ -3.87
  270.0278 C12H11O5Cl1+ -4.22
  285.0513 C13H14O5Cl1+ -3.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0335 210731680.0 999
  122.0362 12093553.0 56
  150.0311 7269326.5 33
  165.0546 164493488.0 779
  171.9922 9697872.0 45
  199.9871 14287430.0 66
  215.0106 110819504.0 524
  217.9976 22934426.0 107
  224.0235 12508022.0 58
  270.0289 20356166.0 95
  285.0524 22504382.0 105
//