ACCESSION: MSBNK-Eawag-EQ01154904
RECORD_TITLE: Sacubitrilat; 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 11549
CH$NAME: Sacubitrilat
CH$NAME: (2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic Acid
CH$NAME: 4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CH$NAME: LBQ657
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H25NO5
CH$EXACT_MASS: 383.1732729
CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
CH$LINK: PUBCHEM
CID:18962645
CH$LINK: INCHIKEY
DOBNVUFHFMVMDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14294670
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.223 min
MS$FOCUSED_ION: BASE_PEAK 384.1802
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1805
MS$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: splash10-00mo-1900000000-a9023c9a43182d9174cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.07
69.0337 C4H5O+ 1 69.0335 2.4
69.0699 C5H9+ 1 69.0699 0.5
72.0443 C3H6NO+ 1 72.0444 -1.09
73.0284 C3H5O2+ 1 73.0284 0.11
98.0601 C5H8NO+ 1 98.06 0.2
100.0394 C4H6NO2+ 1 100.0393 0.71
101.0234 C4H5O3+ 1 101.0233 0.63
112.0756 C6H10NO+ 1 112.0757 -0.78
165.0699 C13H9+ 1 165.0699 0.32
167.0856 C13H11+ 1 167.0855 0.17
178.0778 C14H10+ 1 178.0777 0.37
179.0855 C14H11+ 1 179.0855 0.12
191.0859 C15H11+ 1 191.0855 2.08
192.0932 C15H12+ 1 192.0934 -0.94
193.1013 C15H13+ 1 193.1012 0.58
196.1126 C14H14N+ 1 196.1121 2.64
205.1017 C16H13+ 1 205.1012 2.49
206.1099 C16H14+ 1 206.109 4.26
221.1327 C17H17+ 1 221.1325 0.87
266.1542 C18H20NO+ 1 266.1539 1
278.1549 C19H20NO+ 1 278.1539 3.62
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0178 634371 28
69.0337 577162 26
69.0699 1607060.2 72
72.0443 447626.3 20
73.0284 926588.5 41
98.0601 1979418.9 89
100.0394 1331994.1 60
101.0234 1237231.2 56
112.0756 236051.8 10
165.0699 5659202.5 256
167.0856 7492443 339
178.0778 8294884.5 375
179.0855 3250226.2 147
191.0859 376057.1 17
192.0932 351755.9 15
193.1013 22048476 999
196.1126 337306.6 15
205.1017 254449 11
206.1099 170928 7
221.1327 1422966.2 64
266.1542 2263051.5 102
278.1549 259502.7 11
//
