ACCESSION: MSBNK-Eawag-EQ302606
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$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$SPLASH: splash10-0002-9000000000-cfe19622f568c31c78f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.33
54.0338 C3H4N+ 1 54.0338 0.27
55.0544 C4H7+ 1 55.0542 2.97
56.0496 C3H6N+ 1 56.0495 2.58
69.07 C5H9+ 1 69.0699 1.21
70.0652 C4H8N+ 1 70.0651 1.06
71.0856 C5H11+ 1 71.0855 1.03
72.0808 C4H10N+ 1 72.0808 0.89
73.0649 C4H9O+ 1 73.0648 1.08
74.0237 C2H4NO2+ 1 74.0237 1.02
79.0544 C6H7+ 1 79.0542 1.94
81.07 C6H9+ 1 81.0699 1.4
96.0809 C6H10N+ 1 96.0808 1.4
97.1014 C7H13+ 1 97.1012 1.99
98.0966 C6H12N+ 1 98.0964 1.37
102.0551 C4H8NO2+ 1 102.055 1.81
107.0858 C8H11+ 1 107.0855 2.46
124.1122 C8H14N+ 1 124.1121 1.16
130.0866 C6H12NO2+ 1 130.0863 3.04
144.1022 C7H14NO2+ 1 144.1019 1.91
170.1178 C9H16NO2+ 1 170.1176 1.44
172.1337 C9H18NO2+ 1 172.1332 2.93
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0387 174652.6 2
54.0338 108891.9 1
55.0544 4214418.9 57
56.0496 26769410.9 366
69.07 7045884.8 96
70.0652 3154878.2 43
71.0856 100171.3 1
72.0808 10528804.4 144
73.0649 2431654.2 33
74.0237 4430511 60
79.0544 1374432 18
81.07 5311712.2 72
96.0809 202659.9 2
97.1014 153325.6 2
98.0966 72874857.8 999
102.0551 512465.1 7
107.0858 708271.8 9
124.1122 6918861.1 94
130.0866 171296.9 2
144.1022 158456.6 2
170.1178 557531.7 7
172.1337 487141.4 6
//
