ACCESSION: MSBNK-Eawag-EQ01099555
RECORD_TITLE: Lisinopril; 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 10995
CH$NAME: Lisinopril
CH$NAME: N2-(1-carboxy-3-phenylpropyl)lysylproline
CH$NAME: (2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H31N3O5
CH$EXACT_MASS: 405.2263711
CH$SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)
CH$LINK: CAS 76547-98-3
CH$LINK: PUBCHEM CID:5362119
CH$LINK: INCHIKEY RLAWWYSOJDYHDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3800
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.524 min
MS$FOCUSED_ION: BASE_PEAK 404.2192
MS$FOCUSED_ION: PRECURSOR_M/Z 404.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71452471.68
MS$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$SPLASH: splash10-03di-0900000000-a237d4f4d0a8751b58ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0248 C3H4NO2- 1 86.0248 0.29
  91.0554 C7H7- 1 91.0553 0.43
  114.056 C5H8NO2- 1 114.0561 -0.14
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  86.0248 119387.5 15
  91.0554 138077.8 18
  114.056 7585908.5 999
//
