ACCESSION: MSBNK-Athens_Univ-AU271804
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.795 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$SPLASH: splash10-02ai-0920000000-5c5b789f63678b9561e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0532 C9H7+ 1 115.0542 -8.67
  116.0573 C8[13]CH7+ 1 116.0581 -7.55
  116.0686 C2H12O5+ 2 116.0679 6.22
  117.0691 C9H9+ 1 117.0699 -6.78
  118.0723 C8[13]CH9+ 1 118.0738 -12.16
  119.0751 C8H9N+ 1 119.073 17.94
  128.062 C10H8+ 1 128.0621 -0.4
  130.0851 C6H12NO2+ 2 130.0863 -9.13
  131.0883 C5[13]CH12NO2+ 1 131.0902 -14.12
  134.0951 C9H12N+ 2 134.0964 -9.6
  135.0977 C8[13]CH12N+ 1 135.1003 -19.76
  143.0845 C11H11+ 2 143.0855 -7.11
  144.0787 C7H12O3+ 2 144.0781 4.08
  160.1106 C8H16O3+ 2 160.1094 7.3
  161.1141 C7[13]CH16O3+ 1 161.1133 4.78
  162.1246 C8H18O3+ 3 162.125 -2.67
  188.1053 C9H16O4+ 2 188.1043 5.21
  206.1164 C12H16NO2+ 2 206.1176 -5.65
  232.1334 C14H18NO2+ 2 232.1332 0.66
  234.1475 C14H20NO2+ 2 234.1489 -5.85
  235.1515 C13[13]CH20NO2+ 1 235.1528 -5.39
  236.1516 C12[13]C2H20NO2+ 1 236.1561 -18.97
  303.1694 C17H23N2O3+ 1 303.1703 -3.02
  304.1715 C16[13]CH23N2O3+ 1 304.1742 -8.95
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  115.0532 5224 107
  116.0573 776 15
  116.0686 456 9
  117.0691 25544 525
  118.0723 3548 72
  119.0751 336 6
  128.062 384 7
  130.0851 22384 460
  131.0883 1408 28
  134.0951 13720 282
  135.0977 1552 31
  143.0845 700 14
  144.0787 848 17
  160.1106 48556 999
  161.1141 6568 135
  162.1246 732 15
  188.1053 564 11
  206.1164 2272 46
  232.1334 1184 24
  234.1475 23680 487
  235.1515 4780 98
  236.1516 448 9
  303.1694 3120 64
  304.1715 656 13
//