ACCESSION: MSBNK-AAFC-AC000922
RECORD_TITLE: 4',5-bisdeoxy-dothistromin; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: 4',5-bisdeoxy-dothistromin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₂O₇
CH$EXACT_MASS: 340.05828
CH$SMILES: OC1=C(C(C2=C(O)C=CC=C2C3=O)=O)C3=CC(O4)=C1[C@@]5(O)[C@@H]4OCC5
CH$IUPAC: InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1
CH$LINK: INCHIKEY MFMARNFPIVNIHS-QZTJIDSGSA-N
CH$LINK: COMPTOX DTXSID20894049
CH$LINK: PUBCHEM CID:137628450

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$CHROMATOGRAPHY: RETENTION_TIME 3.37
AC$CHROMATOGRAPHY: NAPS_RTI 1055
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 323.0535
MS$FOCUSED_ION: PRECURSOR_M/Z 341.065
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$SPLASH: splash10-00dj-0089000000-bc4dda94242a337a5f67
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  269.0432 C15H9O5+ -4.6
  279.064 C17H11O4+ -4.23
  283.0588 C16H11O5+ -4.56
  295.0225 C16H7O6+ -4.05
  295.0585 C17H11O5+ -5.39
  323.0535 C18H11O6+ -4.64
  341.0641 C18H13O7+ -4.29
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  269.0444 5165888.0 81
  279.0652 5186390.5 82
  283.0601 4449341.5 70
  295.0237 19692514.0 315
  295.0601 37058404.0 593
  323.055 62302272.0 999
  341.0656 9928429.0 158
//