ACCESSION: MSBNK-BAFG-CSL2311093783
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0rkc-2931000000-56827231a9304d7068fd
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0553 3.6 96
  70.0672 1.8 48
  91.0558 19.5 520
  102.0554 14.7 392
  105.0702 0.5 13
  115.0537 2.4 64
  116.0703 5.3 141
  117.0691 30.1 804
  119.0856 0.5 13
  128.0616 0.5 13
  134.0954 9.4 251
  144.0815 0.7 18
  160.1119 22.9 611
  162.1297 0.5 13
  178.117 0.6 16
  178.127 1.4 37
  188.1152 0.6 16
  206.1173 37.4 999
  232.1321 1.4 37
  303.1701 13.9 371
  349.1776 3.8 101
//