ACCESSION: MSBNK-CASMI_2016-SM861601
RECORD_TITLE: Enalapril; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8616
CH$NAME: Enalapril
CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H28N2O5
CH$EXACT_MASS: 376.19982
CH$SMILES: CCOC(=O)[C@H](CCc1ccccc1)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.191 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 377.2068
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-003r-1859000000-8b202071e8860792a59f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.32
58.0653 C3H8N+ 1 58.0651 2.5
70.0652 C4H8N+ 1 70.0651 0.73
73.0648 C4H9O+ 1 73.0648 0.71
82.0651 C5H8N+ 1 82.0651 -0.04
84.0444 C4H6NO+ 1 84.0444 0.59
91.0542 C7H7+ 1 91.0542 -0.17
98.06 C5H8NO+ 1 98.06 -0.1
102.055 C4H8NO2+ 1 102.055 -0.03
105.0699 C8H9+ 1 105.0699 0.19
115.0541 C9H7+ 1 115.0542 -1.52
116.0706 C5H10NO2+ 1 116.0706 0.07
117.0699 C9H9+ 1 117.0699 0.02
119.0854 C9H11+ 1 119.0855 -1.12
130.0863 C6H12NO2+ 1 130.0863 -0.03
134.0964 C9H12N+ 1 134.0964 -0.11
142.0863 C7H12NO2+ 1 142.0863 0.38
143.0855 C11H11+ 1 143.0855 0.06
144.0807 C10H10N+ 1 144.0808 -0.82
160.1121 C11H14N+ 1 160.1121 -0.08
162.1276 C11H16N+ 1 162.1277 -0.79
188.1071 C12H14NO+ 1 188.107 0.42
206.1175 C12H16NO2+ 1 206.1176 -0.03
206.1538 C13H20NO+ 1 206.1539 -0.67
232.1334 C14H18NO2+ 1 232.1332 0.94
234.1489 C14H20NO2+ 1 234.1489 0.07
257.1652 C16H21N2O+ 1 257.1648 1.43
280.1539 C15H22NO4+ 1 280.1543 -1.38
303.1704 C17H23N2O3+ 1 303.1703 0.24
377.2072 C20H29N2O5+ 1 377.2071 0.26
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0497 2814099.8 34
58.0653 92991.8 1
70.0652 1287587 15
73.0648 2277800 27
82.0651 94901.9 1
84.0444 183498.2 2
91.0542 9732287 117
98.06 267222.3 3
102.055 6402665 77
105.0699 451627.4 5
115.0541 304047.5 3
116.0706 2084738.2 25
117.0699 29963480 362
119.0854 85551.6 1
130.0863 22115902 267
134.0964 11301081 136
142.0863 189993.2 2
143.0855 362746.7 4
144.0807 387611.6 4
160.1121 21950892 265
162.1276 576150.8 6
188.1071 177905.6 2
206.1175 1418337.9 17
206.1538 239863.3 2
232.1334 769222.9 9
234.1489 57884304 699
257.1652 89180.7 1
280.1539 175498.5 2
303.1704 15374014 185
377.2072 82664200 999
//
