ACCESSION: MSBNK-Eawag-EQ302654
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 367.2239
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2238
MS$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$SPLASH: splash10-014i-1900000000-254f52a38a4c56bf5814
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.06
57.0347 C3H5O- 1 57.0346 1.26
68.0506 C4H6N- 1 68.0506 0.84
72.0455 C3H6NO- 1 72.0455 0.45
73.0295 C3H5O2- 1 73.0295 0.51
81.022 C4H3NO- 1 81.022 -0.03
81.0346 C5H5O- 1 81.0346 0.64
83.0503 C5H7O- 1 83.0502 0.26
85.066 C5H9O- 1 85.0659 0.84
94.0662 C6H8N- 1 94.0662 -0.56
95.0377 C5H5NO- 1 95.0377 0.08
96.0819 C6H10N- 1 96.0819 0.18
97.066 C6H9O- 1 97.0659 1.15
98.0977 C6H12N- 1 98.0975 1.91
106.0662 C7H8N- 1 106.0662 -0.4
109.0534 C6H7NO- 1 109.0533 0.71
120.0819 C8H10N- 1 120.0819 0.31
122.0977 C8H12N- 1 122.0975 1.2
124.0768 C7H10NO- 1 124.0768 -0.06
126.0924 C7H12NO- 1 126.0924 0.1
136.0769 C8H10NO- 1 136.0768 0.83
150.0925 C9H12NO- 1 150.0924 0.48
151.0879 C8H11N2O- 1 151.0877 1.21
152.0718 C8H10NO2- 1 152.0717 0.71
154.0873 C8H12NO2- 1 154.0874 -0.01
160.1128 C11H14N- 1 160.1132 -2.14
166.0873 C9H12NO2- 1 166.0874 -0.62
168.103 C9H14NO2- 1 168.103 -0.25
176.1081 C11H14NO- 1 176.1081 0.13
177.1032 C10H13N2O- 1 177.1033 -0.6
178.1236 C11H16NO- 1 178.1237 -0.49
180.1394 C11H18NO- 1 180.1394 0.23
206.1184 C12H16NO2- 1 206.1187 -1.42
208.1707 C13H22NO- 1 208.1707 -0.09
216.1262 C13H16N2O- 1 216.1268 -2.78
221.1294 C12H17N2O2- 1 221.1296 -0.77
221.1662 C13H21N2O- 1 221.1659 1.37
221.2023 C14H25N2- 1 221.2023 0.08
245.1661 C15H21N2O- 1 245.1659 0.54
249.1973 C15H25N2O- 1 249.1972 0.09
259.1819 C16H23N2O- 1 259.1816 1.17
277.192 C16H25N2O2- 1 277.1922 -0.62
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
55.0189 55952.7 6
57.0347 10416.8 1
68.0506 13468.4 1
72.0455 42380.9 5
73.0295 48939.9 5
81.022 46014.2 5
81.0346 46395.4 5
83.0503 503742.7 60
85.066 10613.6 1
94.0662 10406.5 1
95.0377 159957.9 19
96.0819 528287.6 63
97.066 9268.6 1
98.0977 10508.5 1
106.0662 31418.1 3
109.0534 130651.6 15
120.0819 77841.4 9
122.0977 74659.5 8
124.0768 1529769.1 183
126.0924 112010.9 13
136.0769 24432.6 2
150.0925 14961 1
151.0879 24579.9 2
152.0718 8619.4 1
154.0873 29219.4 3
160.1128 9060.6 1
166.0873 40276.9 4
168.103 8346674.2 999
176.1081 12945.2 1
177.1032 33684.3 4
178.1236 73145.6 8
180.1394 236375.9 28
206.1184 81901.7 9
208.1707 31234.1 3
216.1262 11594.1 1
221.1294 8654 1
221.1662 9634.8 1
221.2023 29728.5 3
245.1661 12200 1
249.1973 55370.2 6
259.1819 35279.9 4
277.192 9203.5 1
//
