MassBank Record: AU105401

Home Search Record Index Data Privacy Imprint


Erythromycin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU105401
RECORD_TITLE: Erythromycin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1054

CH$NAME: Erythromycin CH$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-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C37H67NO13 CH$EXACT_MASS: 733.4612412 CH$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)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: CHEBI 42355 CH$LINK: KEGG D00140 CH$LINK: LIPIDMAPS LMPK04000006 CH$LINK: PUBCHEM CID:12560 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N CH$LINK: CHEMSPIDER 12041 CH$LINK: COMPTOX DTXSID4022991
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 7.764 min AC$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 734.4673 MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001r-0000000900-f6908ce3bdacd16a2003 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 158.1165 C8H16NO2+ 2 158.1176 -6.46 522.3434 C29H48NO7+ 7 522.3425 1.75 558.3626 C29H52NO9+ 6 558.3637 -1.91 576.374 C26H56O13+ 6 576.3715 4.25 577.3761 C25[13]CH56O13+ 1 577.3754 1.2 716.4598 C37H66NO12+ 1 716.458 2.55 717.4593 C36[13]CH66NO12+ 1 717.4619 -3.6 734.47 C37H68NO13+ 1 734.4685 2.04 735.4729 C36[13]CH68NO13+ 1 735.4724 0.66 736.4765 C35[13]C2H68NO13+ 1 736.4758 0.92 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 158.1165 4804 18 522.3434 1760 6 558.3626 4268 16 576.374 16864 64 577.3761 4536 17 716.4598 3376 12 717.4593 1648 6 734.47 261124 999 735.4729 116632 446 736.4765 27484 105 //