ACCESSION: MSBNK-Eawag-EQ302656
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-4900000000-dc89a516c6107b4aecfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -1.42
66.035 C4H4N- 1 66.0349 0.87
68.0507 C4H6N- 1 68.0506 1.13
71.0502 C4H7O- 1 71.0502 -0.12
72.0455 C3H6NO- 1 72.0455 0.18
73.0296 C3H5O2- 1 73.0295 0.64
81.022 C4H3NO- 1 81.022 0.47
81.0346 C5H5O- 1 81.0346 0.27
83.0502 C5H7O- 1 83.0502 0.02
94.0663 C6H8N- 1 94.0662 0.71
95.0376 C5H5NO- 1 95.0377 -0.13
96.0819 C6H10N- 1 96.0819 0.07
97.0658 C6H9O- 1 97.0659 -1.22
106.0661 C7H8N- 1 106.0662 -0.97
109.0533 C6H7NO- 1 109.0533 0.07
120.082 C8H10N- 1 120.0819 0.98
122.0975 C8H12N- 1 122.0975 -0.19
124.0768 C7H10NO- 1 124.0768 -0.14
126.0924 C7H12NO- 1 126.0924 -0.22
151.0873 C8H11N2O- 1 151.0877 -2.43
166.0873 C9H12NO2- 1 166.0874 -0.43
168.103 C9H14NO2- 1 168.103 -0.13
206.1181 C12H16NO2- 1 206.1187 -2.53
215.1195 C13H15N2O- 1 215.119 2.25
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0189 118477.8 78
66.035 12453.2 8
68.0507 12462.8 8
71.0502 6129.8 4
72.0455 28935.5 19
73.0296 17520.4 11
81.022 61559.7 40
81.0346 91765.1 60
83.0502 318174.8 209
94.0663 13121.3 8
95.0376 133813.9 88
96.0819 67042.2 44
97.0658 9679.1 6
106.0661 10834.2 7
109.0533 151774.4 99
120.082 45781.7 30
122.0975 30991 20
124.0768 135358.7 89
126.0924 10858.2 7
151.0873 13030.2 8
166.0873 36563 24
168.103 1516377.6 999
206.1181 15018.4 9
215.1195 7357.8 4
//
