MassBank Record: AU271805

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Enalapril; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU271805
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2718

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$EXACT_MASS: 376.19982199999998329076333902776241302490234375
CH$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 76095-16-4
CH$LINK: CHEBI 4784
CH$LINK: CHEMSPIDER 4534998
CH$LINK: COMPTOX DTXSID5022982
CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N
CH$LINK: KEGG D07892
CH$LINK: PUBCHEM CID:5388962

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.827 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 377.2066
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-02t9-0900000000-0f67eb2d8b2e7821015c
PK$ANNOTATION: 115.0535 C9H7+ 1 115.0542 -6.36
  116.0598 C8[13]CH7+ 1 116.0581 13.98
  117.069 C9H9+ 1 117.0699 -7.25
  118.0721 C8[13]CH9+ 1 118.0738 -14.03
  128.0605 C10H8+ 2 128.0621 -11.73
  130.0854 C6H12NO2+ 2 130.0863 -6.57
  131.0877 C10H11+ 1 131.0855 16.63
  134.0954 C6H14O3+ 2 134.0937 12.32
  135.0986 C5[13]CH14O3+ 1 135.0976 6.77
  142.0854 C7H12NO2+ 2 142.0863 -6.23
  143.0851 C11H11+ 2 143.0855 -3.22
  144.0803 C10H10N+ 2 144.0808 -3.29
  160.1106 C11H14N+ 2 160.1121 -9.12
  161.114 C10[13]CH14N+ 1 161.116 -12.5
  206.1148 C9H18O5+ 2 206.1149 -0.41
  232.1333 C14H18NO2+ 2 232.1332 0.6
  234.1476 C11H22O5+ 2 234.1462 6.09
  235.1496 C10[13]CH22O5+ 1 235.1501 -1.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  115.0535 6852 354
  116.0598 772 39
  117.069 19312 999
  118.0721 2348 121
  128.0605 648 33
  130.0854 6592 341
  131.0877 688 35
  134.0954 4900 253
  135.0986 340 17
  142.0854 352 18
  143.0851 824 42
  144.0803 364 18
  160.1106 14836 767
  161.114 2220 114
  206.1148 1036 53
  232.1333 404 20
  234.1476 2048 105
  235.1496 320 16
//