MassBank Record: AC000067



 Altersolanol A; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000067
RECORD_TITLE: Altersolanol A; 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
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Altersolanol A CH$NAME: (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H16O8 CH$EXACT_MASS: 336.0845 CH$SMILES: C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O CH$IUPAC: InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1 CH$LINK INCHIKEY: VSMBLBOUQJNJIL-JJXSEGSLSA-N CH$LINK: CAS 22268-16-2 CH$LINK: PUBCHEM CID:89644 CH$LINK: CHEMSPIDER 80909 CH$LINK: KNAPSACK C00002791
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.54 AC$CHROMATOGRAPHY: NAPS_RTI 490 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 301.0695 MS$FOCUSED_ION: PRECURSOR_M/Z 337.0912 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0uk9-0095000000-856c1e72c10c50080c43 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 245.0798 C14H13O4+ -4.21 255.0645 C15H11O4+ -2.67 257.0795 C15H13O4+ -5.18 259.0591 C14H11O5+ -3.82 273.0746 C15H13O5+ -4.18 283.0593 C16H11O5+ -2.79 291.0853 C15H15O6+ -3.45 301.0695 C16H13O6+ -3.83 319.0799 C16H15O7+ -4.12 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 245.0808 296328.0 204 255.0652 49091.1484375 33 257.0808 107594.0625 73 259.0601 597264.4375 414 273.0757 1250194.75 867 283.0601 50196.41796875 33 291.0863 144416.265625 99 301.0707 1438891.5 999 319.0812 92828.6953125 63 //