ACCESSION: MSBNK-Athens_Univ-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 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 6.131 min
AC$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
//
