ACCESSION: MSBNK-Eawag-EQ302602
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 369.2391
MS$FOCUSED_ION: PRECURSOR_M/Z 369.2384
MS$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$SPLASH: splash10-00di-0900000000-e45db4ae32f84826e519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.75
70.0651 C4H8N+ 1 70.0651 -0.65
72.0808 C4H10N+ 1 72.0808 0.61
73.0648 C4H9O+ 1 73.0648 0.67
74.0238 C2H4NO2+ 1 74.0237 1.56
98.0965 C6H12N+ 1 98.0964 0.86
100.1122 C6H14N+ 1 100.1121 1.44
124.1122 C8H14N+ 1 124.1121 1.24
130.0864 C6H12NO2+ 1 130.0863 0.96
144.1021 C7H14NO2+ 1 144.1019 1.56
144.1385 C8H18NO+ 1 144.1383 1.45
168.1021 C9H14NO2+ 1 168.1019 1.4
170.1179 C9H16NO2+ 1 170.1176 1.73
172.1333 C9H18NO2+ 1 172.1332 0.67
295.202 C16H27N2O3+ 1 295.2016 1.36
369.2389 C19H33N2O5+ 1 369.2384 1.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
56.0496 444762.4 1
70.0651 395636.8 1
72.0808 9504688.5 36
73.0648 373468 1
74.0238 474586.6 1
98.0965 22759976 86
100.1122 400255.4 1
124.1122 1674250 6
130.0864 328732.6 1
144.1021 988138 3
144.1385 1618592.4 6
168.1021 465579.4 1
170.1179 43023429.8 164
172.1333 261601752.5 999
295.202 28051570.7 107
369.2389 17747771.1 67
//
