ACCESSION: MSBNK-Eawag-EQ01101402
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0290000000-f1ffe4e12d2be3bb68a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0393 C4H6NO2+ 1 100.0393 -0.18
  101.0234 C4H5O3+ 1 101.0233 1.27
  165.07 C13H9+ 1 165.0699 0.72
  167.0857 C13H11+ 1 167.0855 0.84
  179.0852 C14H11+ 1 179.0855 -1.66
  193.1012 C15H13+ 1 193.1012 0.17
  205.1015 C16H13+ 1 205.1012 1.39
  221.1325 C17H17+ 1 221.1325 0.03
  231.1167 C18H15+ 1 231.1168 -0.67
  249.1274 C18H17O+ 1 249.1274 0.15
  266.1539 C18H20NO+ 1 266.1539 -0.14
  320.1645 C21H22NO2+ 1 320.1645 0.11
  348.1596 C22H22NO3+ 1 348.1594 0.43
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  100.0393 1214457.1 15
  101.0234 1067573.4 13
  165.07 2935893 36
  167.0857 2565150.5 32
  179.0852 1284139.2 16
  193.1012 16381072 206
  205.1015 1394143.6 17
  221.1325 8305467 104
  231.1167 2007988.1 25
  249.1274 3642342.8 45
  266.1539 79410000 999
  320.1645 4437993 55
  348.1596 1838426.5 23
//