MassBank Record: AU202008

Home Search Record Index Data Privacy Imprint


N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU202008
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2020

CH$NAME: N-Desmethyl Clarithromycin CH$NAME: 14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C37H67NO13 CH$EXACT_MASS: 733.4612412 CH$SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3 CH$LINK: CAS 101666-68-6 CH$LINK: PUBCHEM CID:13923912 CH$LINK: INCHIKEY CIJTVUQEURKBDL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 19564792
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.131 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 734.4742 MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-003u-0601040900-83bdc9380fe0644400c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0758 C7H11O2+ 1 127.0754 3.2 144.1025 C7H14NO2+ 2 144.1019 4.27 145.1056 C6[13]CH14NO2+ 1 145.1058 -1.44 159.1019 C8H15O3+ 2 159.1016 1.86 270.171 C14H24NO4+ 4 270.17 3.6 302.1982 C5H34O13+ 5 302.1994 -3.79 307.1923 C21H25NO+ 4 307.1931 -2.55 339.2185 C22H29NO2+ 5 339.2193 -2.18 365.2343 C24H31NO2+ 5 365.2349 -1.76 366.2372 C23[13]CH31NO2+ 1 366.2388 -4.53 383.2452 C24H33NO3+ 6 383.2455 -0.76 384.2473 C23[13]CH33NO3+ 1 384.2494 -5.41 397.261 C25H35NO3+ 6 397.2611 -0.33 398.2639 C24[13]CH35NO3+ 1 398.265 -2.87 401.2552 C24H35NO4+ 6 401.2561 -2.18 415.2719 C25H37NO4+ 6 415.2717 0.53 433.2822 C25H39NO5+ 8 433.2823 -0.06 434.2863 C24[13]CH39NO5+ 1 434.2862 0.18 526.3392 C28H48NO8+ 7 526.3374 3.3 544.3525 C36H48O4+ 7 544.3547 -4.12 545.3555 C35[13]CH48O4+ 1 545.3586 -5.79 576.3789 C37H52O5+ 7 576.3809 -3.43 577.3824 C29H55NO10+ 6 577.382 0.6 578.3848 C28[13]CH55NO10+ 1 578.386 -1.99 702.4477 C36H64NO12+ 2 702.4423 7.74 703.452 C35[13]CH64NO12+ 1 703.4462 8.29 734.4755 C37H68NO13+ 1 734.4685 9.57 735.4785 C36[13]CH68NO13+ 1 735.4724 8.2 736.4801 C35[13]C2H68NO13+ 1 736.4758 5.92 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 127.0758 36820 35 144.1025 985368 960 145.1056 48020 46 159.1019 7400 7 270.171 19408 18 302.1982 158664 154 307.1923 6132 5 339.2185 22540 21 365.2343 31024 30 366.2372 6544 6 383.2452 27744 27 384.2473 6396 6 397.261 41564 40 398.2639 9572 9 401.2552 7904 7 415.2719 11352 11 433.2822 25672 25 434.2863 6064 5 526.3392 6980 6 544.3525 45296 44 545.3555 13576 13 576.3789 510528 497 577.3824 145780 142 578.3848 25256 24 702.4477 18620 18 703.452 7700 7 734.4755 1024564 999 735.4785 394276 384 736.4801 73904 72 //