ACCESSION: MSBNK-Eawag-EQ01101407
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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-0900000000-3e6325c34b9a600c6772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.66
  115.0543 C9H7+ 1 115.0542 0.48
  141.0703 C11H9+ 1 141.0699 2.73
  152.0621 C12H8+ 1 152.0621 0.21
  165.0699 C13H9+ 1 165.0699 0.26
  166.0782 C13H10+ 1 166.0777 2.76
  167.0858 C13H11+ 1 167.0855 1.38
  176.0622 C14H8+ 1 176.0621 0.63
  177.0699 C14H9+ 1 177.0699 0.38
  178.0776 C14H10+ 1 178.0777 -0.47
  191.0855 C15H11+ 1 191.0855 0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0543 2535663 80
  115.0543 4355036.5 138
  141.0703 986544.2 31
  152.0621 11593225 368
  165.0699 15883761 505
  166.0782 695046.4 22
  167.0858 860342.2 27
  176.0622 2728698 86
  177.0699 4354646 138
  178.0776 31421164 999
  191.0855 2723636.5 86
//
