MassBank Record: AC000767



 Decarestrictine F; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000767
RECORD_TITLE: Decarestrictine F; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium diabolicalicense

CH$NAME: Decarestrictine F CH$NAME: (1S,3R,8Z,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C10H12O4 CH$EXACT_MASS: 196.07355 CH$SMILES: C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 CH$IUPAC: InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/b3-2-/t6-,8-,9+/m1/s1 CH$LINK: INCHIKEY MXRJZFNJVFPSQN-NQRYBKARSA-N CH$LINK: PUBCHEM CID:101635652 CH$LINK: CHEMSPIDER 7991298 CH$LINK: COMPTOX DTXSID20894004
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 2.48 AC$CHROMATOGRAPHY: NAPS_RTI 567 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 155.0702 MS$FOCUSED_ION: PRECURSOR_M/Z 197.0803 MS$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: splash10-0a4i-0900000000-6881f47b296a28ed74f6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 85.029 C4H5O2+ 7.01 137.0597 C8H9O2+ -0.06 155.0702 C8H11O3+ -0.45 197.0808 C10H13O4+ -0.16 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 85.0284 723397.8125 54 137.0597 714723.9375 54 155.0703 12981486.0 999 197.0808 4218970.0 323 //

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