ACCESSION: MSBNK-Eawag-EQ01154905
RECORD_TITLE: Sacubitrilat; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1900000000-51dbc4076cfd2114b23d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.62
55.0542 C4H7+ 1 55.0542 -0.71
67.054 C5H7+ 1 67.0542 -3.59
69.0334 C4H5O+ 1 69.0335 -1.58
69.0699 C5H9+ 1 69.0699 0.39
70.0652 C4H8N+ 1 70.0651 1.69
72.0445 C3H6NO+ 1 72.0444 1.35
73.0284 C3H5O2+ 1 73.0284 0.32
91.0545 C7H7+ 1 91.0542 3.05
98.06 C5H8NO+ 1 98.06 -0.27
100.0392 C4H6NO2+ 1 100.0393 -1.27
101.0232 C4H5O3+ 1 101.0233 -0.88
115.0546 C9H7+ 1 115.0542 2.85
152.0621 C12H8+ 1 152.0621 0.45
165.0699 C13H9+ 1 165.0699 -0.14
166.0772 C13H10+ 1 166.0777 -3.15
167.0855 C13H11+ 1 167.0855 -0.2
177.0701 C14H9+ 1 177.0699 1.39
178.0777 C14H10+ 1 178.0777 -0.15
179.0854 C14H11+ 1 179.0855 -0.65
191.0853 C15H11+ 1 191.0855 -1.27
192.093 C15H12+ 1 192.0934 -1.57
193.1013 C15H13+ 1 193.1012 0.82
196.1126 C14H14N+ 1 196.1121 2.56
205.1009 C16H13+ 1 205.1012 -1.53
206.1099 C16H14+ 1 206.109 4.19
221.132 C17H17+ 1 221.1325 -2.17
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0179 993462.2 48
55.0542 223181.1 10
67.054 242460.7 11
69.0334 248456.3 12
69.0699 1122423.9 55
70.0652 285922.2 14
72.0445 625484.9 30
73.0284 1183060.4 57
91.0545 159855 7
98.06 1672855.4 81
100.0392 799001.6 39
101.0232 692346.1 33
115.0546 325256.6 15
152.0621 366524.4 17
165.0699 7474862 366
166.0772 302451 14
167.0855 7991016.5 391
177.0701 458610.3 22
178.0777 20381950 999
179.0854 2988482 146
191.0853 755834.4 37
192.093 591915 29
193.1013 9553937 468
196.1126 194873.4 9
205.1009 121017.7 5
206.1099 263005.3 12
221.132 150039.8 7
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