MassBank Record: MSBNK-BAFG-CSL2311093791
ACCESSION: MSBNK-BAFG-CSL2311093791
RECORD_TITLE: Enalaprilat; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-0pb9-0984000000-735b5c1fb73b9a37416c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
44.0583 1.4 16
56.0534 1.6 18
70.0688 1 11
91.0573 5.1 59
102.0557 15.6 182
115.0562 0.9 10
116.0709 10.9 127
117.0702 16 187
134.0969 11.6 135
144.0809 1.1 12
160.1121 30.2 353
162.1266 1 11
178.1227 5.1 59
188.1084 1 11
206.1179 85.3 999
232.1346 2.5 29
303.1723 41.4 484
349.1773 8.7 101
//