ACCESSION: MSBNK-Athens_Univ-AU271802
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: 20 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$EXACT_MASS: 376.1998220
CH$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: KEGG D07892
CH$LINK: PUBCHEM CID:5388962
CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N
CH$LINK: CHEMSPIDER 4534998
CH$LINK: COMPTOX DTXSID5022982

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.822 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$FOCUSED_ION: BASE_PEAK 377.207
MS$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$SPLASH: splash10-001i-0096000000-5e23345ce663a410b76d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.07 C9H9+ 1 117.0699 0.73
  130.0857 C6H12NO2+ 2 130.0863 -4
  134.0962 C9H12N+ 2 134.0964 -1.82
  160.1107 C8H16O3+ 2 160.1094 8.12
  234.1488 C14H20NO2+ 2 234.1489 -0.15
  235.1515 C13[13]CH20NO2+ 1 235.1528 -5.26
  236.154 C12[13]C2H20NO2+ 1 236.1561 -9.05
  303.1703 C17H23N2O3+ 1 303.1703 -0.04
  304.1734 C16[13]CH23N2O3+ 1 304.1742 -2.73
  305.1752 C15[13]C2H23N2O3+ 1 305.1776 -7.86
  377.2076 C20H29N2O5+ 1 377.2071 1.22
  378.2107 C19[13]CH29N2O5+ 1 378.211 -0.93
  379.2141 C18[13]C2H29N2O5+ 1 379.2144 -0.63
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  117.07 1216 5
  130.0857 5104 22
  134.0962 2748 12
  160.1107 7376 32
  234.1488 227008 999
  235.1515 34428 151
  236.154 3304 14
  303.1703 62624 275
  304.1734 9672 42
  305.1752 1676 7
  377.2076 80472 354
  378.2107 20800 91
  379.2141 2928 12
//