MassBank Record: AU202002

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N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202002
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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 Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 429.2396 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: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0036-0902040800-3861786fa21c1f5883fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0745 C7H11O2+ 1 127.0754 -6.75 144.101 C7H14NO2+ 2 144.1019 -6.21 145.1039 C6[13]CH14NO2+ 1 145.1058 -13.02 146.1057 C6H14N2O2+ 1 146.105 5.07 159.0996 C8H15O3+ 1 159.1016 -12.56 270.1693 C14H24NO4+ 3 270.17 -2.6 271.1721 C18H23O2+ 3 271.1693 10.4 302.1957 C15H28NO5+ 4 302.1962 -1.77 307.1908 C18H27O4+ 3 307.1904 1.26 339.2181 C22H29NO2+ 3 339.2193 -3.59 340.2222 C19H32O5+ 4 340.2244 -6.63 365.2321 C21H33O5+ 5 365.2323 -0.41 366.2338 C20[13]CH33O5+ 1 366.2362 -6.36 383.2433 C21H35O6+ 5 383.2428 1.35 384.2483 C20[13]CH35O6+ 1 384.2467 4.19 397.2578 C22H37O6+ 5 397.2585 -1.78 398.2615 C21[13]CH37O6+ 1 398.2624 -2.21 401.2531 C21H37O7+ 5 401.2534 -0.59 415.2678 C22H39O7+ 5 415.269 -2.91 433.2807 C22H41O8+ 8 433.2796 2.64 526.3416 C21H52NO13+ 6 526.3433 -3.18 544.3475 C28H50NO9+ 5 544.348 -0.94 545.3515 C27[13]CH50NO9+ 1 545.3519 -0.73 574.3539 C36H48NO5+ 6 574.3527 2.17 576.3747 C29H54NO10+ 5 576.3742 0.89 577.3778 C26H57O13+ 6 577.3794 -2.74 578.3806 C25[13]CH57O13+ 1 578.3828 -3.8 579.3861 C24[13]C2H57O13+ 1 579.3852 1.55 702.4468 C36H64NO12+ 2 702.4423 6.33 703.4455 C36H65NO12+ 1 703.4501 -6.6 732.4615 C37H66NO13+ 1 732.4529 11.75 733.4616 C37H67NO13+ 1 733.4607 1.28 734.4706 C36[13]CH67NO13+ 1 734.4641 8.85 735.4737 C35[13]C2H67NO13+ 1 735.4668 9.38 736.4795 C34[13]C3H67NO13+ 1 736.4695 13.58 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 127.0745 5988 47 144.101 126320 999 145.1039 9924 78 146.1057 720 5 159.0996 1364 10 270.1693 3336 26 271.1721 648 5 302.1957 22836 180 307.1908 720 5 339.2181 3244 25 340.2222 636 5 365.2321 4760 37 366.2338 912 7 383.2433 4332 34 384.2483 1264 9 397.2578 6216 49 398.2615 1980 15 401.2531 1424 11 415.2678 2176 17 433.2807 3840 30 526.3416 944 7 544.3475 5876 46 545.3515 1948 15 574.3539 688 5 576.3747 49808 393 577.3778 14620 115 578.3806 3296 26 579.3861 768 6 702.4468 1992 15 703.4455 1176 9 732.4615 1100 8 733.4616 836 6 734.4706 89764 709 735.4737 36348 287 736.4795 7492 59 //