ACCESSION: MSBNK-Eawag-EQ01101453
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11014

CH$NAME: Sacubitril
CH$NAME: AHU-377(Sacubitril)
CH$NAME: 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₉NO₅
CH$EXACT_MASS: 411.204573
CH$SMILES: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
CH$IUPAC: InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
CH$LINK: PUBCHEM CID:9811834
CH$LINK: INCHIKEY PYNXFZCZUAOOQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57876206

AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.974 min

MS$FOCUSED_ION: BASE_PEAK 410.1973
MS$FOCUSED_ION: PRECURSOR_M/Z 410.1973
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 141178230.99
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 3.15.1.1

PK$SPLASH: splash10-014j-8900000000-a5a09ae0c832ebfb3f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0454 C3H6NO- 1 72.0455 -1.7
  96.0456 C5H6NO- 1 96.0455 0.84
  98.0248 C4H4NO2- 1 98.0248 0.29
  99.0088 C4H3O3- 1 99.0088 0.18
  167.0865 C13H11- 1 167.0866 -0.49
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0454 1162473.8 53
  96.0456 508776.8 23
  98.0248 8890394 407
  99.0088 10822079 495
  167.0865 21797660 999
//