MassBank Record: AU105205

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Azithromycin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105205
RECORD_TITLE: Azithromycin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 375.2611 MS$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$SPLASH: splash10-0a4i-0900140000-87494aef512109642fb2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0703 C5H10NO2+ 2 116.0706 -2.22 116.1065 C6H14NO+ 2 116.107 -4.12 127.0734 C7H11O2+ 2 127.0754 -15.09 156.1371 C9H18NO+ 2 156.1383 -7.37 158.1164 C8H16NO2+ 2 158.1176 -7.15 159.1197 C7[13]CH16NO2+ 1 159.1215 -11.24 160.119 C4H18NO5+ 2 160.1179 6.42 174.1487 C9H20NO2+ 2 174.1489 -0.61 186.1478 C10H20NO2+ 2 186.1489 -5.92 187.152 C7H23O5+ 3 187.154 -10.51 204.1599 C10H22NO3+ 4 204.1594 2.4 398.2897 C22H40NO5+ 9 398.2901 -0.89 399.2911 C14H43N2O10+ 7 399.2912 -0.2 416.3006 C22H42NO6+ 9 416.3007 -0.04 417.3024 C29H39NO+ 8 417.3026 -0.42 434.3126 C25H42N2O4+ 9 434.3139 -2.98 435.308 C26H43O5+ 8 435.3105 -5.7 435.32 C19H47O10+ 9 435.3164 8.4 457.3268 C24H45N2O6+ 9 457.3272 -0.89 573.4092 C27H59NO11+ 8 573.4083 1.56 574.4123 C26[13]CH59NO11+ 1 574.4122 0.22 575.4145 C31H59O9+ 9 575.4154 -1.43 591.4203 C30H59N2O9+ 8 591.4215 -2.11 592.4224 C37H56N2O4+ 8 592.4235 -1.86 593.4265 C36[13]CH56N2O4+ 1 593.4274 -1.43 749.5183 C38H73N2O12+ 1 749.5158 3.28 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 116.0703 960 31 116.1065 2840 94 127.0734 912 30 156.1371 396 13 158.1164 30128 999 159.1197 3268 108 160.119 368 12 174.1487 488 16 186.1478 2504 83 187.152 396 13 204.1599 328 10 398.2897 2592 85 399.2911 384 12 416.3006 1472 48 417.3024 372 12 434.3126 2088 69 435.308 636 21 435.32 548 18 457.3268 692 22 573.4092 4864 161 574.4123 1948 64 575.4145 536 17 591.4203 8832 292 592.4224 3896 129 593.4265 840 27 749.5183 416 13 //