ACCESSION: MSBNK-Eawag-EQ01152303
RECORD_TITLE: Desosaminylazithromycin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-066r-4900000000-5305eaf14a37848d54f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.58
  72.0807 C4H10N+ 1 72.0808 -0.36
  83.0493 C5H7O+ 1 83.0491 1.45
  87.0443 C4H7O2+ 1 87.0441 2.49
  88.0757 C4H10NO+ 1 88.0757 0.53
  98.0964 C6H12N+ 1 98.0964 -0.35
  100.0761 C5H10NO+ 1 100.0757 3.6
  113.0598 C6H9O2+ 1 113.0597 0.72
  114.0916 C6H12NO+ 1 114.0913 2.23
  116.0706 C5H10NO2+ 1 116.0706 -0.12
  116.107 C6H14NO+ 1 116.107 -0.19
  156.1382 C9H18NO+ 1 156.1383 -0.68
  158.1175 C8H16NO2+ 1 158.1176 -0.11
  186.149 C10H20NO2+ 1 186.1489 0.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0652 31617.1 69
  72.0807 273156.8 597
  83.0493 23113.5 50
  87.0443 43771.8 95
  88.0757 58707.9 128
  98.0964 209285.3 457
  100.0761 25837.6 56
  113.0598 56492.7 123
  114.0916 25761.5 56
  116.0706 285688 624
  116.107 454355 993
  156.1382 34911.8 76
  158.1175 456672.6 999
  186.149 37628.5 82
//