ACCESSION: MSBNK-Eawag-EQ01152304
RECORD_TITLE: Desosaminylazithromycin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00xs-9500000000-bb3b96f64a70eb278cd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0653 C4H8N+ 1 70.0651 2.01
72.0808 C4H10N+ 1 72.0808 -0.15
73.0523 C3H7NO+ 1 73.0522 0.86
83.0492 C5H7O+ 1 83.0491 0.71
84.0808 C5H10N+ 1 84.0808 0.58
87.0441 C4H7O2+ 1 87.0441 0.3
88.0758 C4H10NO+ 1 88.0757 0.7
98.0964 C6H12N+ 1 98.0964 -0.2
100.0757 C5H10NO+ 1 100.0757 -0.06
110.0962 C7H12N+ 1 110.0964 -1.62
113.0598 C6H9O2+ 1 113.0597 0.65
114.0914 C6H12NO+ 1 114.0913 0.89
116.0706 C5H10NO2+ 1 116.0706 0.34
116.107 C6H14NO+ 1 116.107 0.27
121.1014 C9H13+ 1 121.1012 1.64
138.1281 C9H16N+ 1 138.1277 2.65
156.1387 C9H18NO+ 1 156.1383 2.44
158.1176 C8H16NO2+ 1 158.1176 0.18
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
70.0653 31164.3 66
72.0808 469883.3 999
73.0523 12031.1 25
83.0492 18081.7 38
84.0808 15524 33
87.0441 68148.6 144
88.0758 117141 249
98.0964 260225 553
100.0757 13301.7 28
110.0962 11822.5 25
113.0598 19397.8 41
114.0914 17974 38
116.0706 187184.6 397
116.107 220607.5 469
121.1014 17868.4 37
138.1281 18902.7 40
156.1387 23626.3 50
158.1176 73279.3 155
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