MassBank Record: AU105308

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Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105308
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, 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$CHROMATOGRAPHY: RETENTION_TIME 6.255 min AC$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 324.2081 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0002-0200040900-019a2ff71b684e7b0977 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.1068 C6H14NO+ 2 116.107 -1.31 127.0746 C7H11O2+ 1 127.0754 -6 158.1172 C8H16NO2+ 2 158.1176 -2.07 159.1204 C7[13]CH16NO2+ 1 159.1215 -6.89 316.2115 C16H30NO5+ 6 316.2118 -1.09 317.2156 C15[13]CH30NO5+ 1 317.2158 -0.55 558.3646 C29H52NO9+ 6 558.3637 1.77 559.3678 C28[13]CH52NO9+ 1 559.3676 0.45 590.391 C30H56NO10+ 7 590.3899 1.9 591.3949 C27H59O13+ 6 591.395 -0.21 592.3959 C26[13]CH59O13+ 1 592.3989 -5.12 716.4611 C37H66NO12+ 2 716.458 4.41 748.487 C38H70NO13+ 1 748.4842 3.78 749.4895 C37[13]CH70NO13+ 1 749.4881 1.88 750.4916 C36[13]C2H70NO13+ 1 750.4914 0.23 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 116.1068 15556 8 127.0746 13860 7 158.1172 621696 355 159.1204 51484 29 316.2115 55544 31 317.2156 9956 5 558.3646 103344 59 559.3678 31580 18 590.391 787576 449 591.3949 253512 144 592.3959 48712 27 716.4611 13048 7 748.487 1748424 999 749.4895 510496 291 750.4916 128852 73 //