MassBank Record: AU105301

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Clarithromycin; LC-ESI-QTOF; MS2; CE: Ramp 30.8-46.2 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105301
RECORD_TITLE: Clarithromycin; LC-ESI-QTOF; MS2; CE: Ramp 30.8-46.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
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$EXACT_MASS: 747.4769 CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O 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$LINK: KEGG C06912 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 30.8-46.2 eV AC$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 9.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 748.4895 MS$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 1.8.1
PK$SPLASH: splash10-0a4i-3900020000-7d6e24fdb4aaa06a54bd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.054 C4H7+ 1 55.0542 -5.02 72.0806 C4H10N+ 1 72.0808 -2.16 83.0495 C5H7O+ 1 83.0491 4.44 84.0527 H8N2O3+ 2 84.0529 -3.25 87.0447 C4H7O2+ 1 87.0441 7.17 88.0764 C4H10NO+ 1 88.0757 7.6 98.0981 C6H12N+ 1 98.0964 16.66 99.0818 C6H11O+ 1 99.0804 13.91 113.0622 C6H9O2+ 1 113.0597 21.97 115.0771 C6H11O2+ 1 115.0754 15.16 116.0721 C5H10NO2+ 1 116.0706 12.71 116.1085 C6H14NO+ 1 116.107 12.66 117.1115 C6H15NO+ 1 117.1148 -28.22 127.0761 C7H11O2+ 1 127.0754 6.25 158.118 C8H16NO2+ 1 158.1176 2.69 159.1215 C8H17NO2+ 2 159.1254 -24.64 160.1234 C12H16+ 1 160.1247 -8.01 284.1869 C15H26NO4+ 3 284.1856 4.56 316.214 C16H30NO5+ 5 316.2118 6.9 365.2342 C24H31NO2+ 6 365.2349 -1.86 540.3577 C37H48O3+ 9 540.3598 -3.97 558.3692 C37H50O4+ 10 558.3704 -2.13 559.3732 C29H53NO9+ 9 559.3715 3 590.3957 C38H54O5+ 9 590.3966 -1.43 591.3987 C30H57NO10+ 8 591.3977 1.76 592.4027 C30H58NO10+ 9 592.4055 -4.75 748.4937 C38H70NO13+ 1 748.4842 12.7 749.4968 C37H69N2O13+ 3 749.4794 23.21 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 55.054 5612 9 72.0806 22716 37 83.0495 214176 354 84.0527 11348 18 87.0447 8068 13 88.0764 4940 8 98.0981 23312 38 99.0818 4632 7 113.0622 7032 11 115.0771 13744 22 116.0721 24392 40 116.1085 62320 103 117.1115 4168 6 127.0761 19640 32 158.118 603828 999 159.1215 59864 99 160.1234 3896 6 284.1869 3284 5 316.214 6864 11 365.2342 4676 7 540.3577 3164 5 558.3692 42544 70 559.3732 11500 19 590.3957 94372 156 591.3987 33268 55 592.4027 6784 11 748.4937 12016 19 749.4968 5020 8 //