ACCESSION: MSBNK-Eawag-EQ01154906
RECORD_TITLE: Sacubitrilat; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00or-1900000000-b441549d4df81d8554b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.9
55.0542 C4H7+ 1 55.0542 -0.16
67.0543 C5H7+ 1 67.0542 1.3
69.0336 C4H5O+ 1 69.0335 2.28
69.0699 C5H9+ 1 69.0699 0.72
70.0652 C4H8N+ 1 70.0651 0.38
72.0445 C3H6NO+ 1 72.0444 1.24
73.0284 C3H5O2+ 1 73.0284 0
91.0544 C7H7+ 1 91.0542 1.88
98.0601 C5H8NO+ 1 98.06 0.51
100.0392 C4H6NO2+ 1 100.0393 -1.35
101.0233 C4H5O3+ 1 101.0233 0.18
115.0541 C9H7+ 1 115.0542 -1.07
128.0619 C10H8+ 1 128.0621 -0.82
152.0622 C12H8+ 1 152.0621 0.65
165.0699 C13H9+ 1 165.0699 0.42
166.0776 C13H10+ 1 166.0777 -0.86
167.0856 C13H11+ 1 167.0855 0.26
176.0624 C14H8+ 1 176.0621 1.82
177.0697 C14H9+ 1 177.0699 -0.76
178.0777 C14H10+ 1 178.0777 0.11
179.0855 C14H11+ 1 179.0855 -0.39
191.0856 C15H11+ 1 191.0855 0.64
192.0936 C15H12+ 1 192.0934 1.13
193.1019 C15H13+ 1 193.1012 3.66
206.109 C16H14+ 1 206.109 0.04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0179 1263108 50
55.0542 204350.1 8
67.0543 121532.5 4
69.0336 160969.8 6
69.0699 457726.4 18
70.0652 306490.8 12
72.0445 626126.8 24
73.0284 1249517.1 49
91.0544 620084.6 24
98.0601 759962.3 30
100.0392 288267 11
101.0233 303195.9 12
115.0541 758037.8 30
128.0619 194739.2 7
152.0622 1151666.4 45
165.0699 7475671 298
166.0776 565959.1 22
167.0856 5831940.5 232
176.0624 208674.3 8
177.0697 689130.3 27
178.0777 25049786 999
179.0855 1562123.5 62
191.0856 997792.8 39
192.0936 726718.4 28
193.1019 2004705 79
206.109 157833.7 6
//
