ACCESSION: MSBNK-Eawag-EQ01101405
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00or-0900000000-7808f163202d3caca870
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.25
  73.0285 C3H5O2+ 1 73.0284 0.75
  98.0601 C5H8NO+ 1 98.06 0.53
  115.0544 C9H7+ 1 115.0542 1.21
  152.062 C12H8+ 1 152.0621 -0.4
  165.07 C13H9+ 1 165.0699 0.53
  166.0775 C13H10+ 1 166.0777 -1.19
  167.0855 C13H11+ 1 167.0855 0.01
  177.0697 C14H9+ 1 177.0699 -1.08
  178.0776 C14H10+ 1 178.0777 -0.3
  179.0853 C14H11+ 1 179.0855 -1.15
  191.0856 C15H11+ 1 191.0855 0.31
  192.0932 C15H12+ 1 192.0934 -1.03
  193.1013 C15H13+ 1 193.1012 0.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0699 1079812.6 25
  73.0285 1062706.9 25
  98.0601 1753657.4 42
  115.0544 793354.4 19
  152.062 1226654 29
  165.07 13561850 325
  166.0775 585544.2 14
  167.0855 11689658 280
  177.0697 920510.8 22
  178.0776 41651992 999
  179.0853 3594764 86
  191.0856 1519995 36
  192.0932 1543919.5 37
  193.1013 9270644 222
//