ACCESSION: MSBNK-UFZ-WANA2233155BE0PH
RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Enalapril
CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₈N₂O₅
CH$EXACT_MASS: 376.199821996
CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
CH$LINK: CAS 75847-73-3
CH$LINK: CHEBI 4784
CH$LINK: KEGG D07892
CH$LINK: PUBCHEM CID:5388962
CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N
CH$LINK: CHEMSPIDER 4534998
CH$LINK: COMPTOX DTXSID5022982

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.086 min

MS$FOCUSED_ION: BASE_PEAK 377.208
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26211124
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 3.11.2

PK$SPLASH: splash10-02u0-1900000000-e125a8e9004a7e03064c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.32
  70.065 C4H8N+ 1 70.0651 -2.05
  73.0647 C4H9O+ 1 73.0648 -1.02
  91.0542 C7H7+ 1 91.0542 0.2
  98.0599 C5H8NO+ 1 98.06 -1.34
  102.055 C4H8NO2+ 1 102.055 0.25
  105.07 C8H9+ 1 105.0699 1.17
  116.0707 C5H10NO2+ 1 116.0706 0.7
  117.0699 C9H9+ 1 117.0699 -0.01
  118.0732 C4H10N2O2+ 1 118.0737 -4.06
  119.0858 C9H11+ 1 119.0855 2.55
  130.0862 C6H12NO2+ 1 130.0863 -0.04
  134.0964 C9H12N+ 1 134.0964 0.05
  142.0864 C7H12NO2+ 1 142.0863 0.77
  143.0859 C11H11+ 1 143.0855 2.64
  144.0808 C10H10N+ 1 144.0808 0.1
  160.1121 C11H14N+ 1 160.1121 0.09
  162.1277 C11H16N+ 1 162.1277 0.08
  206.1176 C12H16NO2+ 1 206.1176 0.08
  232.1331 C14H18NO2+ 1 232.1332 -0.49
  234.1489 C14H20NO2+ 1 234.1489 0.18
  303.1713 C17H23N2O3+ 1 303.1703 3.24
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0492 389941.3 110
  70.065 83833.1 23
  73.0647 196418.4 55
  91.0542 1204081 340
  98.0599 25271.8 7
  102.055 582440.1 164
  105.07 40108.1 11
  116.0707 117538.3 33
  117.0699 3535748.5 999
  118.0732 160670.9 45
  119.0858 19955.4 5
  130.0862 1550766.8 438
  134.0964 723877.2 204
  142.0864 23337 6
  143.0859 24262.1 6
  144.0808 22641.1 6
  160.1121 1930599 545
  162.1277 18689.2 5
  206.1176 69187.5 19
  232.1331 32251.5 9
  234.1489 488930 138
  303.1713 17315.5 4
//