ACCESSION: MSBNK-Eawag-EQ302603
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3026
CH$NAME: Perindopril
CH$NAME: Coversyl
CH$NAME: (2S,3aS, 7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a, 4,5,6,7,7a-octahydroindole-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H32N2O5
CH$EXACT_MASS: 368.23112
CH$SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
CH$IUPAC: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)
CH$LINK: CAS
82978-68-5
CH$LINK: CHEBI
8024
CH$LINK: PUBCHEM
CID:107807
CH$LINK: INCHIKEY
IPVQLZZIHOAWMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3380655
AC$INSTRUMENT: Q Exactive 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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 369.2391
MS$FOCUSED_ION: PRECURSOR_M/Z 369.2384
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00dj-9800000000-4e34c70568824a44606d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.84
55.0543 C4H7+ 1 55.0542 1.15
56.0495 C3H6N+ 1 56.0495 0.44
69.07 C5H9+ 1 69.0699 1.35
70.0651 C4H8N+ 1 70.0651 0.06
72.0808 C4H10N+ 1 72.0808 0.75
73.0648 C4H9O+ 1 73.0648 0.53
74.0237 C2H4NO2+ 1 74.0237 0.75
81.07 C6H9+ 1 81.0699 1.27
97.1012 C7H13+ 1 97.1012 0.55
98.0965 C6H12N+ 1 98.0964 1.16
100.1122 C6H14N+ 1 100.1121 0.94
107.0858 C8H11+ 1 107.0855 2.46
116.1072 C6H14NO+ 1 116.107 1.72
124.1122 C8H14N+ 1 124.1121 1.32
130.0865 C6H12NO2+ 1 130.0863 1.5
144.1022 C7H14NO2+ 1 144.1019 1.98
144.1385 C8H18NO+ 1 144.1383 1.38
152.1071 C9H14NO+ 1 152.107 0.92
168.1019 C9H14NO2+ 1 168.1019 0.09
170.1178 C9H16NO2+ 1 170.1176 1.62
172.1333 C9H18NO2+ 1 172.1332 0.78
198.1131 C10H16NO3+ 1 198.1125 3.03
224.1646 C13H22NO2+ 1 224.1645 0.24
295.2022 C16H27N2O3+ 1 295.2016 1.8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
54.0338 154122.5 1
55.0543 228822.4 1
56.0495 2284899.9 14
69.07 975825 6
70.0651 844138.7 5
72.0808 38400570.1 251
73.0648 4594852.8 30
74.0237 2561435.4 16
81.07 905309.1 5
97.1012 226506.9 1
98.0965 152431577.3 999
100.1122 1090887.4 7
107.0858 154426.1 1
116.1072 367071.9 2
124.1122 7683352.6 50
130.0865 1739448.2 11
144.1022 3342480.2 21
144.1385 2836482.4 18
152.1071 737698 4
168.1019 501121.5 3
170.1178 29156852.9 191
172.1333 140854330.6 923
198.1131 171139.4 1
224.1646 354089.5 2
295.2022 3881149.3 25
//
