Dataset

Azithromycin; LC-ESI-QTOF; MS2; CE: Ramp 30.8-46.2 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU105202 contains the MS2 mass spectrum of Azithromycin with the InChIkey MQTOSJVFKKJCRP-BICOPXKESA-N.

Chemical Information

molecular Image
InChI 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
SMILES CC[C@@H]1[C@@]([C@@H]([C@H](N(C[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)O)C)C)C)O)(C)O
InChI Key MQTOSJVFKKJCRP-BICOPXKESA-N
Molecular Formula C38H72N2O12
Exact Mass 748.509 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU105202
Version
Author
Maintainer
Language
MetadataPublished 2015-07-05
Related Molecule
  • (2R,3S,4R,5R,8R,10R,11R,12S,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
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12013987 PubChem: Drugs of the Future
    ZIT PDBe
    CHEMBL529 ChEMBL
    2955 ChEBI
    SAM002589961 NIH Clinical Collection
    AZASITE rxnorm
    AZITHROMYCIN rxnorm
    AZITHROMYCIN DIHYDRATE rxnorm
    AZITHROMYCIN ANHYDROUS rxnorm
    AZITHROMYCIN MONOHYDRATE rxnorm
    CP-62,993 clinicaltrials
    CP-62993 clinicaltrials
    ZYTHROMAX clinicaltrials
    CP 62993 clinicaltrials
    ZITHROMAX clinicaltrials
    XZ 450 clinicaltrials
    XZ-450 clinicaltrials
    SUMAMED clinicaltrials
    AZITHROCIN clinicaltrials
    AZITHROMYCIN clinicaltrials
    AZITHROMYCIN DIHYDRATE clinicaltrials
    AZITHROMYCIN MONOHYDRATE clinicaltrials
    AZASITE clinicaltrials
    DURASITE clinicaltrials
    HY-17506 MedChemExpress
    DTXSID8030760 EPA CompTox Dashboard
    276 DrugCentral
    6510 Guide to Pharmacology
    J134.080H Nikkaji
    GEGJAD CCDC
    50373918 BindingDB
    AZITHROMYCIN DailyMed
    229186 Brenda
    229187 Brenda
    ZMAX rxnorm
    ZITHROMAX rxnorm
    35307 Brenda
    447043 PubChem
    PD000892 ProbesDrugs
    DB00207 DrugBank
    J2KLZ20U1M FDA SRS
    14913522 PubChem: Thomson Pharma
    83905-01-5 ACToR
    121470-24-4 ACToR
    14815592 PubChem: Thomson Pharma
    LSM-5821 LINCS
    30079531 eMolecules
    2729321 eMolecules
    36500515 eMolecules
    6842676 eMolecules
    MCULE-8817893418 Mcule
    SCHEMBL23481 SureChEMBL
    ZINC000085537026 ZINC
    HMDB0014352 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.