ACCESSION: MSBNK-Athens_Univ-AU271806
RECORD_TITLE: Enalapril; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.2 eV
AC$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 6.900 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$FOCUSED_ION: BASE_PEAK 327.1374
MS$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-0592000000-c4da96256db8e6f34875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0491 C3H6N+ 1 56.0495 -6.96
115.0537 C9H7+ 1 115.0542 -4.99
117.0702 C9H9+ 1 117.0699 2.47
118.0726 C8[13]CH9+ 1 118.0738 -9.95
130.0859 C3H14O5+ 2 130.0836 18.21
131.0884 C2[13]CH14O5+ 1 131.0875 6.8
134.0958 C9H12N+ 2 134.0964 -4.55
135.0994 C8[13]CH12N+ 1 135.1003 -6.55
160.1116 C8H16O3+ 2 160.1094 13.51
161.1144 C7[13]CH16O3+ 1 161.1133 6.55
162.1262 C8H18O3+ 2 162.125 7
206.1173 C12H16NO2+ 2 206.1176 -1.23
232.1342 C14H18NO2+ 2 232.1332 4.09
234.1491 C14H20NO2+ 2 234.1489 1.2
235.1525 C13[13]CH20NO2+ 1 235.1528 -1.26
236.1557 C12[13]C2H20NO2+ 1 236.1561 -1.64
303.1709 C17H23N2O3+ 1 303.1703 1.89
304.1731 C16[13]CH23N2O3+ 1 304.1742 -3.74
377.2083 C20H29N2O5+ 1 377.2071 3.1
378.213 C19[13]CH29N2O5+ 1 378.211 5.29
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0491 1148 7
115.0537 1616 10
117.0702 12748 84
118.0726 944 6
130.0859 23644 156
131.0884 1300 8
134.0958 9928 65
135.0994 1356 8
160.1116 47592 314
161.1144 5524 36
162.1262 764 5
206.1173 2576 17
232.1342 1184 7
234.1491 151124 999
235.1525 30036 198
236.1557 1932 12
303.1709 29760 196
304.1731 5928 39
377.2083 11720 77
378.213 3540 23
//
