MassBank Record: AU105204

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Azithromycin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105204
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; CE: 40 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 1052

CH$NAME: Azithromycin CH$NAME: Azithramycine CH$NAME: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C38H72N2O12 CH$EXACT_MASS: 748.5085257 CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: KEGG C06838 CH$LINK: LIPIDMAPS LMPK04000013 CH$LINK: PUBCHEM CID:55185 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N CH$LINK: CHEMSPIDER 49833
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 6.3 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$FOCUSED_ION: BASE_PEAK 375.2613 MS$FOCUSED_ION: PRECURSOR_M/Z 749.5158 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$SPLASH: splash10-052f-0500090100-b5dfb5f8283821b9dd38 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0696 C5H10NO2+ 2 116.0706 -8.61 116.1061 C6H14NO+ 2 116.107 -7.7 127.0755 C7H11O2+ 1 127.0754 0.93 158.1166 C8H16NO2+ 2 158.1176 -5.8 159.1003 C8H15O3+ 2 159.1016 -7.86 159.1197 C7[13]CH16NO2+ 1 159.1215 -11.36 398.291 C22H40NO5+ 8 398.2901 2.2 399.3001 C25H39N2O2+ 8 399.3006 -1.38 416.3036 C25H40N2O3+ 7 416.3033 0.72 434.3115 C22H44NO7+ 9 434.3112 0.62 435.3175 C19H47O10+ 8 435.3164 2.69 573.4113 C30H57N2O8+ 9 573.4109 0.55 574.4128 C29[13]CH57N2O8+ 1 574.4148 -3.57 591.422 C30H59N2O9+ 9 591.4215 0.9 592.4239 C37H56N2O4+ 9 592.4235 0.81 593.4249 C36[13]CH56N2O4+ 1 593.4274 -4.23 749.5156 C38H73N2O12+ 1 749.5158 -0.31 750.5239 C37H72N3O12+ 1 750.5111 17.06 751.5303 C37H73N3O12+ 1 751.5189 15.26 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 116.0696 512 20 116.1061 2376 93 127.0755 728 28 158.1166 20204 793 159.1003 316 12 159.1197 2012 78 398.291 984 38 399.3001 312 12 416.3036 636 24 434.3115 1728 67 435.3175 524 20 573.4113 4964 194 574.4128 1244 48 591.422 25452 999 592.4239 9348 366 593.4249 2364 92 749.5156 5388 211 750.5239 2844 111 751.5303 748 29 //