ACCESSION: MSBNK-Eawag-EQ01101406
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-967a2a25adb951bb1927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0284 C3H5O2+ 1 73.0284 0.33
  91.0543 C7H7+ 1 91.0542 1.33
  115.0541 C9H7+ 1 115.0542 -0.91
  141.0698 C11H9+ 1 141.0699 -0.19
  152.0622 C12H8+ 1 152.0621 1.01
  165.07 C13H9+ 1 165.0699 0.53
  166.0778 C13H10+ 1 166.0777 0.64
  167.0855 C13H11+ 1 167.0855 -0.08
  176.0623 C14H8+ 1 176.0621 1.67
  177.0699 C14H9+ 1 177.0699 -0.05
  178.0777 C14H10+ 1 178.0777 -0.21
  179.0856 C14H11+ 1 179.0855 0.13
  191.0858 C15H11+ 1 191.0855 1.27
  192.0934 C15H12+ 1 192.0934 0.48
  193.1017 C15H13+ 1 193.1012 2.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.0284 839585.3 16
  91.0543 1373574.2 27
  115.0541 1368993.5 27
  141.0698 503944.7 10
  152.0622 3743221.2 75
  165.07 16406919 329
  166.0778 1236265.8 24
  167.0855 7737048 155
  176.0623 678560.8 13
  177.0699 1369798.2 27
  178.0777 49675528 999
  179.0856 1524460 30
  191.0858 2366535.2 47
  192.0934 1480373 29
  193.1017 1613114.5 32
//