ACCESSION: MSBNK-Eawag-EQ01152302
RECORD_TITLE: Desosaminylazithromycin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11523

CH$NAME: Desosaminylazithromycin
CH$NAME: 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₅₈N₂O₉
CH$EXACT_MASS: 590.4142314
CH$SMILES: CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)O)C)C)C)O)(C)O
CH$IUPAC: InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3
CH$LINK: PUBCHEM CID:14038093
CH$LINK: INCHIKEY PXDYILJJHOVNLO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57462398

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-624
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.344 min

MS$FOCUSED_ION: BASE_PEAK 296.2142
MS$FOCUSED_ION: PRECURSOR_M/Z 591.4215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-052f-0900170000-93acaaeb1fd667ce3805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.59
  98.0962 C6H12N+ 1 98.0964 -2.61
  113.0593 C6H9O2+ 1 113.0597 -3.8
  116.0706 C5H10NO2+ 1 116.0706 -0.05
  116.107 C6H14NO+ 1 116.107 -0.06
  158.1175 C8H16NO2+ 1 158.1176 -0.2
  186.1492 C10H20NO2+ 1 186.1489 1.63
  416.3028 C25H40N2O3+ 1 416.3033 -1.33
  434.311 C22H44NO7+ 1 434.3112 -0.49
  573.4114 C30H57N2O8+ 1 573.4109 0.77
  591.4217 C30H59N2O9+ 1 591.4215 0.27
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0808 35418.8 34
  98.0962 37441.7 36
  113.0593 23832.8 23
  116.0706 53495.9 52
  116.107 483602.5 475
  158.1175 777338.4 764
  186.1492 50200.4 49
  416.3028 34812.1 34
  434.311 133967 131
  573.4114 169029.7 166
  591.4217 1015793.9 999
//