ACCESSION: MSBNK-BAFG-CSL2311093785
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Enalaprilat
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C₁₈H₂₄N₂O₅
CH$EXACT_MASS: 348.1685
CH$SMILES: CC(NC(CCc1ccccc1)C(O)=O)C(=O)C2CCCN2C(O)=O
CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)
CH$LINK: CAS 76420-72-9
CH$LINK: INCHIKEY VPHZAKHKNGOIBF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 349.1758
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014l-4900000000-1ec23d8605f41399678a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  44.0573 1.4 23
  56.0549 7.5 123
  70.068 3.5 57
  91.0557 48.8 805
  102.0553 17.1 282
  105.071 0.9 14
  115.0538 3.6 59
  116.0708 4.3 71
  117.0699 60.5 999
  128.0605 0.8 13
  134.0961 11.4 188
  143.0848 1.2 19
  144.0804 0.6 9
  160.1128 17.4 287
  206.1157 5.7 94
//