ACCESSION: MSBNK-UFZ-WANA2233237762PH
RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 8.096 min

MS$FOCUSED_ION: BASE_PEAK 377.2079
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41445436
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$SPLASH: splash10-00kf-9800000000-a27d9735cd73debb71aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.54
  70.065 C4H8N+ 1 70.0651 -1.84
  73.0647 C4H9O+ 1 73.0648 -1.46
  74.0237 C2H4NO2+ 1 74.0237 -0.01
  82.065 C5H8N+ 1 82.0651 -1.84
  91.0542 C7H7+ 1 91.0542 -0.23
  98.0599 C5H8NO+ 1 98.06 -1.8
  102.0549 C4H8NO2+ 1 102.055 -0.23
  105.0699 C8H9+ 1 105.0699 0.57
  115.0543 C9H7+ 1 115.0542 0.33
  116.0705 C5H10NO2+ 1 116.0706 -1.06
  117.0698 C9H9+ 1 117.0699 -0.26
  128.0619 C10H8+ 1 128.0621 -0.8
  130.0862 C6H12NO2+ 1 130.0863 -0.5
  134.0964 C9H12N+ 1 134.0964 0.07
  142.0866 C7H12NO2+ 1 142.0863 2.73
  143.0856 C11H11+ 1 143.0855 0.53
  160.1121 C11H14N+ 1 160.1121 -0.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0492 1230693.5 159
  70.065 247999.7 32
  73.0647 256595.9 33
  74.0237 34269.5 4
  82.065 57899.4 7
  91.0542 7705599 999
  98.0599 48927.2 6
  102.0549 1144932.2 148
  105.0699 87735.8 11
  115.0543 128740.8 16
  116.0705 87228.5 11
  117.0698 6168559.5 799
  128.0619 51874.2 6
  130.0862 569451.6 73
  134.0964 317879.8 41
  142.0866 46100.6 5
  143.0856 58796.6 7
  160.1121 765592.8 99
//