ACCESSION: MSBNK-Eawag-EQ302653
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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$SPLASH: splash10-014i-1900000000-a1f068a8bc00fb851cb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.019 C3H3O- 1 55.0189 0.76
68.0506 C4H6N- 1 68.0506 0.55
72.0456 C3H6NO- 1 72.0455 0.87
73.0295 C3H5O2- 1 73.0295 0.23
81.0221 C4H3NO- 1 81.022 1.21
81.0346 C5H5O- 1 81.0346 0.76
83.0503 C5H7O- 1 83.0502 0.26
85.0659 C5H9O- 1 85.0659 -0.1
95.0377 C5H5NO- 1 95.0377 0.61
96.0819 C6H10N- 1 96.0819 0.28
98.0975 C6H12N- 1 98.0975 0.07
106.0663 C7H8N- 1 106.0662 1.01
109.0534 C6H7NO- 1 109.0533 0.8
120.0819 C8H10N- 1 120.0819 0.23
122.0975 C8H12N- 1 122.0975 0.22
124.0768 C7H10NO- 1 124.0768 -0.06
126.0925 C7H12NO- 1 126.0924 0.5
129.0921 C7H13O2- 1 129.0921 0.28
136.0768 C8H10NO- 1 136.0768 -0.2
150.0924 C9H12NO- 1 150.0924 -0.12
151.0876 C8H11N2O- 1 151.0877 -0.37
152.0716 C8H10NO2- 1 152.0717 -0.54
152.1081 C9H14NO- 1 152.1081 0.41
154.0873 C8H12NO2- 1 154.0874 -0.53
166.0873 C9H12NO2- 1 166.0874 -0.01
168.103 C9H14NO2- 1 168.103 -0.19
176.1078 C11H14NO- 1 176.1081 -1.46
177.1031 C10H13N2O- 1 177.1033 -1.28
178.1236 C11H16NO- 1 178.1237 -0.77
180.1394 C11H18NO- 1 180.1394 0.12
206.1186 C12H16NO2- 1 206.1187 -0.25
208.1706 C13H22NO- 1 208.1707 -0.23
216.1265 C13H16N2O- 1 216.1268 -1.53
219.1141 C12H15N2O2- 1 219.1139 1.09
221.1299 C12H17N2O2- 1 221.1296 1.71
221.1661 C13H21N2O- 1 221.1659 0.74
221.2024 C14H25N2- 1 221.2023 0.44
222.1135 C12H16NO3- 1 222.1136 -0.3
224.129 C12H18NO3- 1 224.1292 -1.15
231.1864 C15H23N2- 1 231.1867 -1.18
237.125 C12H17N2O3- 1 237.1245 2.08
245.1659 C15H21N2O- 1 245.1659 -0.03
249.1972 C15H25N2O- 1 249.1972 0.01
259.1815 C16H23N2O- 1 259.1816 -0.45
277.1919 C16H25N2O2- 1 277.1922 -0.76
293.1875 C16H25N2O3- 1 293.1871 1.51
367.2235 C19H31N2O5- 1 367.2238 -0.81
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
55.019 29924.8 2
68.0506 38340.8 3
72.0456 41353.9 3
73.0295 74488.2 7
81.0221 33282.3 3
81.0346 13290.6 1
83.0503 484006.6 45
85.0659 18166.7 1
95.0377 101618.7 9
96.0819 885758.6 83
98.0975 35377.1 3
106.0663 14341.8 1
109.0534 72335.4 6
120.0819 84757 8
122.0975 54997.5 5
124.0768 2763896.8 261
126.0925 152520.6 14
129.0921 24226.1 2
136.0768 61304 5
150.0924 13234.9 1
151.0876 28088.8 2
152.0716 35676.1 3
152.1081 12897.8 1
154.0873 99740.5 9
166.0873 37888.9 3
168.103 10550891.7 999
176.1078 11807.5 1
177.1031 40160.2 3
178.1236 81185.5 7
180.1394 876842.8 83
206.1186 142813.7 13
208.1706 68014.7 6
216.1265 10926.2 1
219.1141 17825.9 1
221.1299 11100.7 1
221.1661 31128 2
221.2024 109830.4 10
222.1135 14883.6 1
224.129 15401.7 1
231.1864 15089.4 1
237.125 65413.4 6
245.1659 23814.1 2
249.1972 413321.7 39
259.1815 102634.4 9
277.1919 33049.7 3
293.1875 25579.6 2
367.2235 66774 6
//
