ACCESSION: MSBNK-Eawag-EQ01151003
RECORD_TITLE: Azithromycin-13-O-descladinosyl-6-N-desmethyl; LC-ESI-QFT; MS2; CE: 45%; 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 11510

CH$NAME: Azithromycin-13-O-descladinosyl-6-N-desmethyl
CH$NAME: Descladinose 6-N-Desmethyl Azithromycin
CH$NAME: 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₅₆N₂O₉
CH$EXACT_MASS: 576.3985814
CH$SMILES: CCC1C(C(C(NCC(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)O)C)C)O)(C)O
CH$IUPAC: InChI=1S/C29H56N2O9/c1-11-21-29(8,37)24(34)19(6)30-14-15(2)13-28(7,36)25(17(4)22(32)18(5)26(35)39-21)40-27-23(33)20(31(9)10)12-16(3)38-27/h15-25,27,30,32-34,36-37H,11-14H2,1-10H3
CH$LINK: PUBCHEM CID:23558713
CH$LINK: INCHIKEY LOMZTTMTKSVHAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19162791

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610
AC$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 3.480 min

MS$FOCUSED_ION: BASE_PEAK 289.2063
MS$FOCUSED_ION: PRECURSOR_M/Z 577.4059
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$SPLASH: splash10-066r-3900000000-1bcee755ef1816a57dba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -0.89
  87.0441 C4H7O2+ 1 87.0441 0.83
  88.0758 C4H10NO+ 1 88.0757 1.22
  98.0963 C6H12N+ 1 98.0964 -1.05
  113.0597 C6H9O2+ 1 113.0597 -0.36
  116.0706 C5H10NO2+ 1 116.0706 0.34
  116.1069 C6H14NO+ 1 116.107 -0.59
  158.1175 C8H16NO2+ 1 158.1176 -0.49
  172.133 C9H18NO2+ 1 172.1332 -1.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0807 70312.1 496
  87.0441 12356 87
  88.0758 12657.9 89
  98.0963 64358.3 454
  113.0597 20278.5 143
  116.0706 79232.7 559
  116.1069 141487.1 999
  158.1175 140387.9 991
  172.133 21015.3 148
//