ACCESSION: MSBNK-UFZ-WANA223313D9F1PH
RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-001i-0920000000-63f0d4318cf7280c8f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.71
  70.0651 C4H8N+ 1 70.0651 -1.07
  73.0647 C4H9O+ 1 73.0648 -0.61
  91.0543 C7H7+ 1 91.0542 0.79
  98.0602 C5H8NO+ 1 98.06 1.77
  102.055 C4H8NO2+ 1 102.055 0.77
  105.0701 C8H9+ 1 105.0699 1.75
  116.0708 C5H10NO2+ 1 116.0706 1.42
  117.0699 C9H9+ 1 117.0699 0.57
  118.0733 C4H10N2O2+ 1 118.0737 -3.61
  119.0854 C9H11+ 1 119.0855 -0.84
  130.0863 C6H12NO2+ 1 130.0863 0.66
  134.0965 C9H12N+ 1 134.0964 0.73
  142.0863 C7H12NO2+ 1 142.0863 0.13
  143.0852 C11H11+ 1 143.0855 -2.05
  144.0807 C10H10N+ 1 144.0808 -0.22
  160.1122 C11H14N+ 1 160.1121 0.85
  162.128 C11H16N+ 1 162.1277 1.39
  188.1075 C12H14NO+ 1 188.107 2.67
  206.1178 C12H16NO2+ 1 206.1176 1.12
  232.1335 C14H18NO2+ 1 232.1332 1.35
  234.149 C14H20NO2+ 1 234.1489 0.83
  303.1706 C17H23N2O3+ 1 303.1703 0.92
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0493 209183.8 74
  70.0651 67226.7 24
  73.0647 152905.9 54
  91.0543 301533.1 107
  98.0602 25427.5 9
  102.055 366137 131
  105.0701 20712.5 7
  116.0708 181970.9 65
  117.0699 2722248.5 974
  118.0733 166861.3 59
  119.0854 11872.2 4
  130.0863 2228646.8 798
  134.0965 1081560.6 387
  142.0863 24078.5 8
  143.0852 13613.1 4
  144.0807 29787.2 10
  160.1122 2654864 950
  162.128 46161.8 16
  188.1075 21706.3 7
  206.1178 152793 54
  232.1335 67540.8 24
  234.149 2789437 999
  303.1706 232922 83
//