MassBank Record: AC000068



 Altersolanol A; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000068
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE=30; 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 30 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$FOCUSED_ION: BASE_PEAK 273.0747 MS$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: splash10-0pi1-0092000000-d85298548a84ea928f33 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 151.0384 C8H7O3+ -3.75 203.0696 C12H11O3+ -3.3 217.0852 C13H13O3+ -3.33 227.0695 C14H11O3+ -3.39 230.0566 C13H10O4+ -3.28 231.0643 C13H11O4+ -3.81 233.0433 C12H9O5+ -4.88 245.044 C13H9O5+ -1.79 245.0799 C14H13O4+ -3.8 255.0642 C15H11O4+ -3.84 257.0797 C15H13O4+ -4.4 259.0592 C14H11O5+ -3.44 263.0547 C13H11O6+ -1.14 273.0747 C15H13O5+ -3.82 283.0594 C16H11O5+ -2.44 301.0697 C16H13O6+ -3.16 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 151.039 35179.21875 37 203.0703 48795.1640625 52 217.0859 51332.80859375 55 227.0703 35499.8125 37 230.0574 55111.60546875 59 231.0652 150139.875 163 233.0444 45682.23046875 48 245.0444 61934.8828125 66 245.0808 677486.875 740 255.0652 128348.7578125 139 257.0808 93469.0 101 259.0601 754894.6875 824 263.055 30663.5625 32 273.0757 914123.75 999 283.0601 95686.296875 103 301.0707 767874.0 839 //