ACCESSION: MSBNK-Eawag-EQ302652
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-014i-0922000000-28c544ea972724769e03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0506 C4H6N- 1 68.0506 0.25
72.0456 C3H6NO- 1 72.0455 1.84
73.0295 C3H5O2- 1 73.0295 -0.31
83.0502 C5H7O- 1 83.0502 0.02
96.0819 C6H10N- 1 96.0819 0.18
98.0976 C6H12N- 1 98.0975 0.48
109.0534 C6H7NO- 1 109.0533 0.71
120.082 C8H10N- 1 120.0819 0.81
122.0976 C8H12N- 1 122.0975 0.96
124.0768 C7H10NO- 1 124.0768 -0.14
126.0923 C7H12NO- 1 126.0924 -0.77
129.0922 C7H13O2- 1 129.0921 0.75
136.0768 C8H10NO- 1 136.0768 0.17
138.0926 C8H12NO- 1 138.0924 1.25
152.0719 C8H10NO2- 1 152.0717 1.04
154.0874 C8H12NO2- 1 154.0874 0.18
166.0872 C9H12NO2- 1 166.0874 -0.92
168.1029 C9H14NO2- 1 168.103 -0.37
178.1236 C11H16NO- 1 178.1237 -0.55
180.1394 C11H18NO- 1 180.1394 -0.04
194.1187 C11H16NO2- 1 194.1187 0.09
206.1187 C12H16NO2- 1 206.1187 0.13
208.1346 C12H18NO2- 1 208.1343 1.48
208.1708 C13H22NO- 1 208.1707 0.54
219.1136 C12H15N2O2- 1 219.1139 -1.33
221.1656 C13H21N2O- 1 221.1659 -1.43
221.2023 C14H25N2- 1 221.2023 -0.19
222.1135 C12H16NO3- 1 222.1136 -0.12
223.121 C12H17NO3- 1 223.1214 -1.62
224.1291 C12H18NO3- 1 224.1292 -0.43
237.1245 C12H17N2O3- 1 237.1245 -0.03
249.1972 C15H25N2O- 1 249.1972 -0.03
259.1815 C16H23N2O- 1 259.1816 -0.26
260.1657 C16H22NO2- 1 260.1656 0.18
277.192 C16H25N2O2- 1 277.1922 -0.47
293.1871 C16H25N2O3- 1 293.1871 0.18
321.1821 C17H25N2O4- 1 321.182 0.22
367.2236 C19H31N2O5- 1 367.2238 -0.56
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
68.0506 37175.1 3
72.0456 12266.4 1
73.0295 77103.6 6
83.0502 275819.5 22
96.0819 789594 64
98.0976 47557.9 3
109.0534 13799.8 1
120.082 36360.8 2
122.0976 14021 1
124.0768 4007729.6 327
126.0923 96993.3 7
129.0922 105441.1 8
136.0768 42497.5 3
138.0926 33563.2 2
152.0719 16271.8 1
154.0874 238365.5 19
166.0872 51826.1 4
168.1029 12239867.1 999
178.1236 82143.7 6
180.1394 2215759 180
194.1187 44778.9 3
206.1187 178228.5 14
208.1346 52616.7 4
208.1708 95321.4 7
219.1136 60703.3 4
221.1656 39942.8 3
221.2023 328320.9 26
222.1135 224420 18
223.121 31135.4 2
224.1291 433671.2 35
237.1245 454940.5 37
249.1972 2223047.9 181
259.1815 293681.3 23
260.1657 33359.3 2
277.192 366589.7 29
293.1871 298068.7 24
321.1821 128243.4 10
367.2236 5749427.4 469
//
