ACCESSION: MSBNK-CASMI_2016-SM861651
RECORD_TITLE: Enalapril; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8616

CH$NAME: Enalapril
CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₈N₂O₅
CH$EXACT_MASS: 376.19982
CH$SMILES: CCOC(=O)[C@H](CCc1ccccc1)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.189 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 375.1925
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0809000000-0e192d1573028e60641c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.1127 C2H17O4- 1 105.1132 -4.59
  114.0552 C3H6N4O- 1 114.0547 4.43
  126.0921 C7H12NO- 1 126.0924 -3.02
  158.097 C11H12N- 1 158.0975 -3.03
  168.0671 C8H10NO3- 1 168.0666 3.07
  170.0822 C8H12NO3- 1 170.0823 -0.26
  186.0921 C12H12NO- 1 186.0924 -1.63
  375.1925 C20H27N2O5- 1 375.1925 -0.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  105.1127 2806.4 12
  114.0552 134616.4 585
  126.0921 50548.9 219
  158.097 3278.3 14
  168.0671 2960.7 12
  170.0822 12603.5 54
  186.0921 3793.1 16
  375.1925 229825.4 999
//