ACCESSION: MSBNK-Eawag-EQ01154903
RECORD_TITLE: Sacubitrilat; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-014l-1960000000-8d60aff3ceea12166358
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.18
69.0335 C4H5O+ 1 69.0335 -0.26
69.0698 C5H9+ 1 69.0699 -1.15
72.0444 C3H6NO+ 1 72.0444 0.82
73.0281 C3H5O2+ 1 73.0284 -3.55
98.0601 C5H8NO+ 1 98.06 0.74
100.0392 C4H6NO2+ 1 100.0393 -0.89
101.0233 C4H5O3+ 1 101.0233 -0.65
112.0754 C6H10NO+ 1 112.0757 -2.21
165.0699 C13H9+ 1 165.0699 0.05
167.0854 C13H11+ 1 167.0855 -0.56
178.0776 C14H10+ 1 178.0777 -0.83
179.0855 C14H11+ 1 179.0855 0.12
191.086 C15H11+ 1 191.0855 2.64
193.1012 C15H13+ 1 193.1012 0.1
196.1127 C14H14N+ 1 196.1121 3.42
205.1013 C16H13+ 1 205.1012 0.63
210.1275 C15H16N+ 1 210.1277 -1.08
221.1325 C17H17+ 1 221.1325 0.04
231.1171 C18H15+ 1 231.1168 1.05
249.1266 C18H17O+ 1 249.1274 -3.2
266.154 C18H20NO+ 1 266.1539 0.31
278.1541 C19H20NO+ 1 278.1539 0.44
320.1637 C21H22NO2+ 1 320.1645 -2.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0178 261185 12
69.0335 520352.8 24
69.0698 1338398.6 62
72.0444 203018.6 9
73.0281 459453.1 21
98.0601 1531421.2 71
100.0392 1877908.4 88
101.0233 1643362.5 77
112.0754 396104.2 18
165.0699 3150045 147
167.0854 4365077 205
178.0776 692898.2 32
179.0855 1984471 93
191.086 103839.2 4
193.1012 21268852 999
196.1127 170011.1 7
205.1013 409319.9 19
210.1275 110230.6 5
221.1325 3772405.8 177
231.1171 410442.8 19
249.1266 576158.6 27
266.154 20731378 973
278.1541 472964.8 22
320.1637 237828.5 11
//
