MassBank Record: AU202010

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N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202010
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 6.130 min AC$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 734.474 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$SPLASH: splash10-0006-0900000000-c372d8376f30bdbaaf34 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.081 C8H11O+ 1 123.0804 4.71 127.0756 C7H11O2+ 1 127.0754 2.06 144.1027 C7H14NO2+ 2 144.1019 5.29 145.1059 C6[13]CH14NO2+ 1 145.1058 0.34 159.1019 C8H15O3+ 2 159.1016 2.29 170.1181 C9H16NO2+ 2 170.1176 2.91 289.1812 C21H23N+ 5 289.1825 -4.38 302.198 C5H34O13+ 5 302.1994 -4.68 307.192 C21H25NO+ 4 307.1931 -3.42 365.2348 C24H31NO2+ 4 365.2349 -0.29 366.2378 C23[13]CH31NO2+ 1 366.2388 -2.79 383.2451 C24H33NO3+ 6 383.2455 -1.16 602.3958 C31H56NO10+ 5 602.3899 9.85 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 123.081 27044 11 127.0756 68984 28 144.1027 2379508 999 145.1059 154024 64 159.1019 11916 5 170.1181 41872 17 289.1812 29832 12 302.198 24600 10 307.192 62996 26 365.2348 74440 31 366.2378 15788 6 383.2451 21240 8 602.3958 12616 5 //