MassBank Record: AC000069



 Altersolanol A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000069
RECORD_TITLE: Altersolanol A; LC-ESI-ITFT; MS2; CE: 35; 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, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
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 CH$LINK: COMPTOX DTXSID10891800
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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 2.52 AC$CHROMATOGRAPHY: NAPS_RTI 605 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 245.08 MS$FOCUSED_ION: PRECURSOR_M/Z 337.0912 MS$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: splash10-0pi1-0091000000-3358e548df52b259fdcc PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 151.0385 C8H7O3+ -3.09 203.0696 C12H11O3+ -3.3 205.0484 C11H9O4+ -5.5 217.0495 C12H9O4+ -0.13 217.0849 C13H13O3+ -4.71 227.0694 C14H11O3+ -3.83 230.0562 C13H10O4+ -5.02 231.0645 C13H11O4+ -2.94 233.0437 C12H9O5+ -3.17 245.0443 C13H9O5+ -0.56 245.08 C14H13O4+ -3.39 255.0642 C15H11O4+ -3.84 257.0798 C15H13O4+ -4.01 259.0593 C14H11O5+ -3.05 273.0748 C15H13O5+ -3.45 283.0594 C16H11O5+ -2.44 301.0697 C16H13O6+ -3.16 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 151.039 50957.2421875 88 203.0703 50084.734375 86 205.0495 23505.421875 40 217.0495 24878.927734375 42 217.0859 96640.859375 168 227.0703 45011.63671875 78 230.0574 66644.7109375 116 231.0652 181201.109375 317 233.0444 38083.1875 65 245.0444 45084.0390625 78 245.0808 569322.75 999 255.0652 111125.671875 194 257.0808 68617.8515625 119 259.0601 489976.625 859 273.0757 517086.3125 907 283.0601 79094.765625 137 301.0707 414065.78125 726 //

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