ACCESSION: MSBNK-Athens_Univ-AU271803
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.863 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$FOCUSED_ION: BASE_PEAK 377.2067
MS$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: splash10-001i-0591000000-76caed7c1d8496ffd3a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.13
117.0691 C9H9+ 1 117.0699 -6.26
118.0729 C8[13]CH9+ 1 118.0738 -7.1
130.0853 C6H12NO2+ 2 130.0863 -7.08
131.0881 C5[13]CH12NO2+ 1 131.0902 -16.04
134.0954 C9H12N+ 2 134.0964 -7.82
135.0989 C8[13]CH12N+ 1 135.1003 -10.39
160.1109 C11H14N+ 2 160.1121 -7.45
161.1149 C10[13]CH14N+ 1 161.116 -6.91
162.1254 C8H18O3+ 2 162.125 2.26
188.1058 C12H14NO+ 2 188.107 -6.4
206.1164 C12H16NO2+ 2 206.1176 -5.48
232.133 C14H18NO2+ 2 232.1332 -1.03
234.1482 C14H20NO2+ 2 234.1489 -2.76
235.1513 C13[13]CH20NO2+ 1 235.1528 -6.01
236.1547 C12[13]C2H20NO2+ 1 236.1561 -5.94
303.1696 C17H23N2O3+ 1 303.1703 -2.34
304.1738 C16[13]CH23N2O3+ 1 304.1742 -1.31
377.207 C20H29N2O5+ 1 377.2071 -0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
115.0544 1776 11
117.0691 10744 67
118.0729 1304 8
130.0853 28544 178
131.0881 2232 13
134.0954 15972 99
135.0989 2452 15
160.1109 51908 324
161.1149 7352 46
162.1254 1332 8
188.1058 1140 7
206.1164 3996 25
232.133 1844 11
234.1482 159660 999
235.1513 27188 170
236.1547 2304 14
303.1696 30504 190
304.1738 5952 37
377.207 1368 8
//
