ACCESSION: MSBNK-Athens_Univ-AU202004
RECORD_TITLE: N-Desmethyl Clarithromycin; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$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 429.2397
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: splash10-0006-0900000000-568513a32b61d502c4be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0794 C8H11O+ 1 123.0804 -8.25
144.1011 C7H14NO2+ 2 144.1019 -5.35
145.1039 C6[13]CH14NO2+ 1 145.1058 -12.88
146.1058 C5[13]C2H14NO2+ 1 146.107 -8.21
159.1005 C8H15O3+ 1 159.1016 -6.79
170.1164 C9H16NO2+ 2 170.1176 -7.08
251.1632 H29NO13+ 3 251.1633 -0.44
270.1697 C14H24NO4+ 3 270.17 -1.17
289.1793 C3H31NO13+ 3 289.179 1.17
302.1971 C15H28NO5+ 5 302.1962 3.09
307.1899 C18H27O4+ 2 307.1904 -1.69
308.1932 C17[13]CH27O4+ 1 308.1943 -3.58
325.2024 C21H27NO2+ 3 325.2036 -3.69
365.2321 C21H33O5+ 5 365.2323 -0.39
366.2341 C20[13]CH33O5+ 1 366.2362 -5.57
383.2426 C21H35O6+ 5 383.2428 -0.54
576.375 C29H54NO10+ 5 576.3742 1.32
602.3896 C31H56NO10+ 3 602.3899 -0.4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
123.0794 4144 11
144.1011 368752 999
145.1039 24728 66
146.1058 2272 6
159.1005 2800 7
170.1164 6752 18
251.1632 1888 5
270.1697 2056 5
289.1793 5588 15
302.1971 4468 12
307.1899 10000 27
308.1932 2248 6
325.2024 2284 6
365.2321 10460 28
366.2341 3056 8
383.2426 2880 7
576.375 1960 5
602.3896 2236 6
//
