ACCESSION: MSBNK-Eawag-EQ302655
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-014i-1900000000-f1f0901db7e60c850c65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.06
57.0346 C3H5O- 1 57.0346 0.55
66.0349 C4H4N- 1 66.0349 0.26
68.0507 C4H6N- 1 68.0506 1.13
71.0502 C4H7O- 1 71.0502 -0.26
72.0455 C3H6NO- 1 72.0455 0.04
73.0296 C3H5O2- 1 73.0295 0.78
81.022 C4H3NO- 1 81.022 -0.15
81.0346 C5H5O- 1 81.0346 -0.1
83.0502 C5H7O- 1 83.0502 0.02
85.0659 C5H9O- 1 85.0659 0.14
94.0662 C6H8N- 1 94.0662 0.08
95.0377 C5H5NO- 1 95.0377 0.29
96.0819 C6H10N- 1 96.0819 0.39
97.0658 C6H9O- 1 97.0659 -0.5
106.0662 C7H8N- 1 106.0662 -0.5
108.0818 C7H10N- 1 108.0819 -0.58
109.0533 C6H7NO- 1 109.0533 0.34
120.082 C8H10N- 1 120.0819 0.81
122.0976 C8H12N- 1 122.0975 0.96
124.0768 C7H10NO- 1 124.0768 -0.06
126.0924 C7H12NO- 1 126.0924 -0.14
136.0769 C8H10NO- 1 136.0768 0.61
150.0924 C9H12NO- 1 150.0924 -0.18
151.0877 C8H11N2O- 1 151.0877 0.09
152.1081 C9H14NO- 1 152.1081 0.28
160.1131 C11H14N- 1 160.1132 -0.52
166.0873 C9H12NO2- 1 166.0874 -0.25
168.103 C9H14NO2- 1 168.103 -0.07
177.1031 C10H13N2O- 1 177.1033 -1.22
178.1235 C11H16NO- 1 178.1237 -1.05
180.1394 C11H18NO- 1 180.1394 0.23
206.1185 C12H16NO2- 1 206.1187 -0.64
215.1192 C13H15N2O- 1 215.119 1.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0189 96657.9 21
57.0346 13693.2 3
66.0349 8729 1
68.0507 14001.2 3
71.0502 7204 1
72.0455 41303.9 9
73.0296 27852.3 6
81.022 48834.7 10
81.0346 65935.6 14
83.0502 390565.4 86
85.0659 11069.2 2
94.0662 12198.7 2
95.0377 165814.4 36
96.0819 180915 39
97.0658 8276.4 1
106.0662 15193.3 3
108.0818 8339.1 1
109.0533 169568.2 37
120.082 75061.1 16
122.0976 63921.7 14
124.0768 563394.4 124
126.0924 51148.1 11
136.0769 24718.1 5
150.0924 22438.9 4
151.0877 23972.4 5
152.1081 12765.2 2
160.1131 8191.6 1
166.0873 51777.2 11
168.103 4521233.8 999
177.1031 13861.3 3
178.1235 15149.9 3
180.1394 35870.4 7
206.1185 58457.3 12
215.1192 6958 1
//
