ACCESSION: MSBNK-Eawag-EQ01101404
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 60%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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 10.997 min

MS$FOCUSED_ION: BASE_PEAK 412.212
MS$FOCUSED_ION: PRECURSOR_M/Z 412.2118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 327880907.7
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$SPLASH: splash10-00mo-0900000000-d47a39b7e20909b88aa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 0.37
  69.0699 C5H9+ 1 69.0699 0.14
  73.0284 C3H5O2+ 1 73.0284 0.12
  98.0601 C5H8NO+ 1 98.06 0.6
  101.0233 C4H5O3+ 1 101.0233 -0.54
  165.0699 C13H9+ 1 165.0699 0.16
  167.0855 C13H11+ 1 167.0855 -0.17
  178.0776 C14H10+ 1 178.0777 -0.3
  179.0854 C14H11+ 1 179.0855 -0.46
  191.086 C15H11+ 1 191.0855 2.39
  193.1012 C15H13+ 1 193.1012 0.25
  266.1539 C18H20NO+ 1 266.1539 -0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0335 710328.1 24
  69.0699 1636116.1 55
  73.0284 823911.9 28
  98.0601 2970325.5 100
  101.0233 949543 32
  165.0699 11721615 398
  167.0855 11710782 398
  178.0776 23526772 799
  179.0854 5849675 198
  191.086 778739.1 26
  193.1012 29381724 999
  266.1539 1747241.9 59
//