ACCESSION: MSBNK-Eawag-EQ01101403
RECORD_TITLE: Sacubitril; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-00kf-0930000000-8fc4c48d74b2177a3fd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0336 C4H5O+ 1 69.0335 1.14
  69.0699 C5H9+ 1 69.0699 0.8
  73.0283 C3H5O2+ 1 73.0284 -1.86
  98.0601 C5H8NO+ 1 98.06 0.68
  100.0393 C4H6NO2+ 1 100.0393 -0.41
  101.0235 C4H5O3+ 1 101.0233 1.5
  165.0699 C13H9+ 1 165.0699 0.07
  167.0855 C13H11+ 1 167.0855 -0.26
  178.0776 C14H10+ 1 178.0777 -0.47
  179.0855 C14H11+ 1 179.0855 -0.38
  193.1012 C15H13+ 1 193.1012 0.25
  205.1015 C16H13+ 1 205.1012 1.39
  221.1324 C17H17+ 1 221.1325 -0.31
  231.1173 C18H15+ 1 231.1168 1.97
  249.1265 C18H17O+ 1 249.1274 -3.7
  266.1539 C18H20NO+ 1 266.1539 -0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0336 764578.2 18
  69.0699 1818238.2 44
  73.0283 491253.8 12
  98.0601 2399834.2 58
  100.0393 1154392.5 28
  101.0235 1356351.6 33
  165.0699 7403736 181
  167.0855 8646672 212
  178.0776 4527158.5 111
  179.0855 4807031 117
  193.1012 40740392 999
  205.1015 1100204.6 26
  221.1324 5589060 137
  231.1173 706009.9 17
  249.1265 752259.4 18
  266.1539 20562740 504
//
