ACCESSION: MSBNK-Eawag-EQ01099505
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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.547 min
MS$FOCUSED_ION: BASE_PEAK 406.2339
MS$FOCUSED_ION: PRECURSOR_M/Z 406.2336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 585202611.16
MS$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$SPLASH: splash10-001i-9000000000-8331ca964e1c86fadaf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.91
  67.0543 C5H7+ 1 67.0542 1.4
  70.0652 C4H8N+ 1 70.0651 1.08
  83.0732 C5H9N+ 1 83.073 2.72
  84.0809 C5H10N+ 1 84.0808 1.11
  91.0543 C7H7+ 1 91.0542 1.17
  96.0808 C6H10N+ 1 96.0808 -0.09
  117.0699 C9H9+ 1 117.0699 -0.06
  142.0865 C7H12NO2+ 1 142.0863 1.82
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0496 4433564 52
  67.0543 1903766.1 22
  70.0652 2458269 29
  83.0732 1678141.8 19
  84.0809 84005000 999
  91.0543 8100367 96
  96.0808 2160828.5 25
  117.0699 1810402.2 21
  142.0865 2352931.8 27
//
