MassBank Record: AC000506



 Bostrycin; 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: AC000506
RECORD_TITLE: Bostrycin; 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
COMMENT: CONFIDENCE isolated standard

CH$NAME: Bostrycin CH$NAME: Rhodosporin CH$NAME: (5R,6R,7S)-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H16O8 CH$EXACT_MASS: 336.0845 CH$SMILES: C[C@@]1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H]([C@H]1O)O)O)O)O CH$IUPAC: InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1 CH$LINK: INCHIKEY ZQNOLGRKZRDRQO-OAGGEKHMSA-N CH$LINK: CAS 21879-81-2 CH$LINK: PUBCHEM CID:30839 CH$LINK: CHEMSPIDER 28612
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$CHROMATOGRAPHY: RETENTION_TIME 2.59 AC$CHROMATOGRAPHY: NAPS_RTI 639 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 273.0746 MS$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$SPLASH: splash10-00di-0190000000-d03e717a1494f2f1496e PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 167.0333 C8H7O4+ -3.45 245.0801 C14H13O4+ -2.99 255.0648 C15H11O4+ -1.49 259.0588 C14H11O5+ -4.98 273.0746 C15H13O5+ -4.18 301.0681 C16H13O6+ -8.48 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 167.0339 37974.4296875 224 245.0808 19484.849609375 114 255.0652 13976.5400390625 82 259.0601 38742.6640625 229 273.0757 168359.1875 999 301.0707 17848.759765625 105 //

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