ACCESSION: MSBNK-Athens_Univ-AU202003
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; CE: 30 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 30 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 429.2393
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: splash10-0006-0901000000-7939309057746edb0ca6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
144.101 C7H14NO2+ 2 144.1019 -6.5
145.1041 C6[13]CH14NO2+ 1 145.105 -6.2
159.1001 C8H15O3+ 1 159.1016 -9.44
170.1157 C6H18O5+ 2 170.1149 4.8
270.1687 C14H24NO4+ 3 270.17 -4.77
302.1953 C15H28NO5+ 4 302.1962 -3.13
325.2004 C18H29O5+ 5 325.201 -1.83
365.2314 C21H33O5+ 5 365.2323 -2.27
383.2424 C21H35O6+ 5 383.2428 -1.04
384.2458 C20[13]CH35O6+ 1 384.2467 -2.48
526.3358 C25H50O11+ 6 526.3348 2.01
544.348 C28H50NO9+ 5 544.348 0.08
545.3497 C27[13]CH50NO9+ 1 545.3519 -4.1
576.3735 C29H54NO10+ 5 576.3742 -1.29
734.4695 C37H68NO13+ 1 734.4685 1.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
144.101 450508 999
145.1041 31808 70
159.1001 4436 9
170.1157 3208 7
270.1687 4252 9
302.1953 24136 53
325.2004 2656 5
365.2314 19032 42
383.2424 9800 21
384.2458 2900 6
526.3358 2408 5
544.348 8280 18
545.3497 2488 5
576.3735 25520 56
734.4695 10224 22
//
