ACCESSION: MSBNK-Eawag-EQ01099507
RECORD_TITLE: Lisinopril; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-001i-9000000000-78bcf842e85ae5e689d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.76
  56.0496 C3H6N+ 1 56.0495 1.5
  65.0386 C5H5+ 1 65.0386 0.69
  67.0544 C5H7+ 1 67.0542 1.85
  68.0495 C4H6N+ 1 68.0495 0.85
  70.0652 C4H8N+ 1 70.0651 1.74
  82.0652 C5H8N+ 1 82.0651 0.57
  84.0809 C5H10N+ 1 84.0808 1.02
  91.0543 C7H7+ 1 91.0542 0.66
  96.0808 C6H10N+ 1 96.0808 0.47
  115.0543 C9H7+ 1 115.0542 0.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 1181661.8 46
  56.0496 10063981 393
  65.0386 2973101 116
  67.0544 2260646.2 88
  68.0495 1464437.5 57
  70.0652 2846485.8 111
  82.0652 1638132.2 63
  84.0809 25573124 999
  91.0543 12751317 498
  96.0808 350923.5 13
  115.0543 1351203 52
//
