ACCESSION: MSBNK-AAFC-AC000768
RECORD_TITLE: Decarestrictine F; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 155.0703
MS$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
  137.0598 C8H9O2+ 0.67
  155.0703 C8H11O3+ 0.19
  197.0808 C10H13O4+ -0.16
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0284 752826.3125 58
  137.0597 686413.6875 53
  155.0703 12674579.0 999
  197.0808 4145458.75 326
//