ACCESSION: MSBNK-UFZ-WANA223305070APH
RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.091 min

MS$FOCUSED_ION: BASE_PEAK 377.2081
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45257664
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$SPLASH: splash10-001i-0092000000-4fd7abc3b92dbfd5de66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0551 C4H8NO2+ 1 102.055 0.96
  117.07 C9H9+ 1 117.0699 0.66
  130.0864 C6H12NO2+ 1 130.0863 0.9
  134.0966 C9H12N+ 1 134.0964 1.18
  160.1123 C11H14N+ 1 160.1121 1.23
  206.118 C12H16NO2+ 1 206.1176 2.33
  206.1533 C13H20NO+ 1 206.1539 -2.9
  234.1491 C14H20NO2+ 1 234.1489 1.04
  280.1545 C15H22NO4+ 1 280.1543 0.76
  303.1706 C17H23N2O3+ 1 303.1703 0.89
  377.2073 C20H29N2O5+ 1 377.2071 0.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  102.0551 33097.7 3
  117.07 128351.8 12
  130.0864 431171.3 41
  134.0966 148884.3 14
  160.1123 212353.5 20
  206.118 29641.7 2
  206.1533 14410.5 1
  234.1491 10273042 999
  280.1545 22596.3 2
  303.1706 1838840.5 178
  377.2073 663997.3 64
//