ACCESSION: MSBNK-Eawag-EQ01154902
RECORD_TITLE: Sacubitrilat; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0190000000-ec20a02c637f3d00c81f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0394 C4H6NO2+ 1 100.0393 0.79
  101.0232 C4H5O3+ 1 101.0233 -1.48
  165.0693 C13H9+ 1 165.0699 -3.47
  167.0855 C13H11+ 1 167.0855 -0.02
  179.0858 C14H11+ 1 179.0855 1.31
  193.1013 C15H13+ 1 193.1012 0.5
  205.1009 C16H13+ 1 205.1012 -1.15
  221.1326 C17H17+ 1 221.1325 0.73
  231.1163 C18H15+ 1 231.1168 -2.31
  249.1274 C18H17O+ 1 249.1274 0.17
  266.154 C18H20NO+ 1 266.1539 0.19
  320.1653 C21H22NO2+ 1 320.1645 2.61
  330.1482 C22H20NO2+ 1 330.1489 -1.87
  348.1599 C22H22NO3+ 1 348.1594 1.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  100.0394 1781215.4 37
  101.0232 744153.7 15
  165.0693 855468.7 18
  167.0855 718298.5 15
  179.0858 426785.6 9
  193.1013 3974575 84
  205.1009 358026.7 7
  221.1326 3248039.2 69
  231.1163 850116.4 18
  249.1274 1668540.2 35
  266.154 46896100 999
  320.1653 2400710.8 51
  330.1482 748471.3 15
  348.1599 1626814.6 34
//