ACCESSION: MSBNK-Eawag-EQ01154907
RECORD_TITLE: Sacubitrilat; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-0900000000-33b1e0bcd93883e2896c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.62
55.0542 C4H7+ 1 55.0542 -0.71
65.0386 C5H5+ 1 65.0386 0.6
70.065 C4H8N+ 1 70.0651 -1.25
72.0444 C3H6NO+ 1 72.0444 0.08
73.0286 C3H5O2+ 1 73.0284 2.2
77.0384 C6H5+ 1 77.0386 -1.81
91.0543 C7H7+ 1 91.0542 0.45
115.0542 C9H7+ 1 115.0542 0.06
128.062 C10H8+ 1 128.0621 -0.23
141.0697 C11H9+ 1 141.0699 -1.07
151.0541 C12H7+ 1 151.0542 -0.78
152.0621 C12H8+ 1 152.0621 0.45
164.0622 C13H8+ 1 164.0621 0.96
165.07 C13H9+ 1 165.0699 0.51
166.0775 C13H10+ 1 166.0777 -1.32
167.0858 C13H11+ 1 167.0855 1.35
176.0614 C14H8+ 1 176.0621 -3.55
177.0697 C14H9+ 1 177.0699 -1.11
178.0778 C14H10+ 1 178.0777 0.37
189.0697 C15H9+ 1 189.0699 -0.99
190.0775 C15H10+ 1 190.0777 -0.89
191.0857 C15H11+ 1 191.0855 0.96
192.0935 C15H12+ 1 192.0934 0.65
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0179 880162.6 49
55.0542 133980.4 7
65.0386 319864.9 17
70.065 237172.6 13
72.0444 346669.8 19
73.0286 430231.3 23
77.0384 188725.3 10
91.0543 1397038.4 77
115.0542 1812153.1 100
128.062 660858.8 36
141.0697 465744.4 25
151.0541 243557.5 13
152.0621 4237119.5 235
164.0622 150780.3 8
165.07 8185290.5 455
166.0775 652152.8 36
167.0858 1145276.5 63
176.0614 685319.4 38
177.0697 1362803.9 75
178.0778 17936150 999
189.0697 322750.5 17
190.0775 269853.1 15
191.0857 1374078.1 76
192.0935 339444.7 18
//
