ACCESSION: MSBNK-Athens_Univ-AU105302
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 1053
CH$NAME: Clarithromycin
CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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: C38H69NO13
CH$EXACT_MASS: 747.4768913
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS
81103-11-9
CH$LINK: CHEBI
3732
CH$LINK: KEGG
D00276
CH$LINK: LIPIDMAPS
LMPK04000014
CH$LINK: PUBCHEM
CID:84029
CH$LINK: INCHIKEY
AGOYDEPGAOXOCK-KCBOHYOISA-N
CH$LINK: CHEMSPIDER
10342604
CH$LINK: COMPTOX
DTXSID3022829
AC$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 748.4832
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4842
MS$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: splash10-0005-0300060900-61dad109d1b621f69b3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.1061 C6H14NO+ 2 116.107 -7.29
127.0743 C7H11O2+ 1 127.0754 -8.47
158.1164 C8H16NO2+ 2 158.1176 -7.13
284.1858 C15H26NO4+ 4 284.1856 0.54
316.2108 C16H30NO5+ 5 316.2118 -3.25
397.2571 C22H37O6+ 5 397.2585 -3.41
558.3626 C29H52NO9+ 5 558.3637 -1.87
559.365 C36H49NO4+ 5 559.3656 -1.07
560.3691 C35[13]CH49NO4+ 1 560.3695 -0.65
590.3896 C30H56NO10+ 6 590.3899 -0.52
591.3922 C37H53NO5+ 6 591.3918 0.64
748.4852 C38H70NO13+ 1 748.4842 1.41
749.4883 C37H69N2O13+ 1 749.4794 11.79
750.4912 C37H70N2O13+ 3 750.4872 5.28
751.4911 C36H69N3O13+ 1 751.4825 11.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
116.1061 4756 13
127.0743 4208 11
158.1164 221596 616
284.1858 2204 6
316.2108 20908 58
397.2571 1820 5
558.3626 27996 77
559.365 8188 22
560.3691 1952 5
590.3896 265820 739
591.3922 71348 198
748.4852 359116 999
749.4883 152604 424
750.4912 28984 80
751.4911 4016 11
//
