ACCESSION: MSBNK-Athens_Univ-AU271805
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.827 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: splash10-02t9-0900000000-0f67eb2d8b2e7821015c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.36
116.0598 C8[13]CH7+ 1 116.0581 13.98
117.069 C9H9+ 1 117.0699 -7.25
118.0721 C8[13]CH9+ 1 118.0738 -14.03
128.0605 C10H8+ 2 128.0621 -11.73
130.0854 C6H12NO2+ 2 130.0863 -6.57
131.0877 C10H11+ 1 131.0855 16.63
134.0954 C6H14O3+ 2 134.0937 12.32
135.0986 C5[13]CH14O3+ 1 135.0976 6.77
142.0854 C7H12NO2+ 2 142.0863 -6.23
143.0851 C11H11+ 2 143.0855 -3.22
144.0803 C10H10N+ 2 144.0808 -3.29
160.1106 C11H14N+ 2 160.1121 -9.12
161.114 C10[13]CH14N+ 1 161.116 -12.5
206.1148 C9H18O5+ 2 206.1149 -0.41
232.1333 C14H18NO2+ 2 232.1332 0.6
234.1476 C11H22O5+ 2 234.1462 6.09
235.1496 C10[13]CH22O5+ 1 235.1501 -1.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
115.0535 6852 354
116.0598 772 39
117.069 19312 999
118.0721 2348 121
128.0605 648 33
130.0854 6592 341
131.0877 688 35
134.0954 4900 253
135.0986 340 17
142.0854 352 18
143.0851 824 42
144.0803 364 18
160.1106 14836 767
161.114 2220 114
206.1148 1036 53
232.1333 404 20
234.1476 2048 105
235.1496 320 16
//
