MassBank Record: AC000503



 Bostrycin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000503
RECORD_TITLE: Bostrycin; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 301.0697 MS$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$SPLASH: splash10-0uxr-0029000000-f59674222b604fc461f5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 259.0601 C14H11O5+ 0.04 273.0745 C15H13O5+ -4.55 301.0697 C16H13O6+ -3.16 319.0796 C16H15O7+ -5.06 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 56.755 2061.0458984375 35 73.4877 2849.575927734375 49 86.6279 2196.6640625 38 98.0697 2224.37353515625 38 158.1457 3444.5693359375 60 158.6949 2576.6015625 44 245.8921 2376.509521484375 41 259.0601 3345.31591796875 58 273.0757 13034.6826171875 231 282.2594 2869.98583984375 50 301.0707 56125.6875 999 319.0812 33749.09375 600 //

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