ACCESSION: MSBNK-Eawag-EQ302651
RECORD_TITLE: Perindopril; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-014i-0009000000-1da363a26681799c5a34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0818 C6H10N- 1 96.0819 -0.45
  124.0768 C7H10NO- 1 124.0768 -0.22
  168.1029 C9H14NO2- 1 168.103 -0.49
  180.1394 C11H18NO- 1 180.1394 -0.15
  222.1136 C12H16NO3- 1 222.1136 -0.03
  224.1292 C12H18NO3- 1 224.1292 0.01
  237.1243 C12H17N2O3- 1 237.1245 -0.7
  249.1972 C15H25N2O- 1 249.1972 -0.23
  259.1809 C16H23N2O- 1 259.1816 -2.57
  277.1921 C16H25N2O2- 1 277.1922 -0.19
  293.1874 C16H25N2O3- 1 293.1871 1.14
  321.1814 C17H25N2O4- 1 321.182 -1.78
  367.2236 C19H31N2O5- 1 367.2238 -0.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  96.0818 50157.8 1
  124.0768 477292.9 13
  168.1029 2269610.1 65
  180.1394 328822.1 9
  222.1136 111679.5 3
  224.1292 397088.4 11
  237.1243 161594.6 4
  249.1972 484212.7 14
  259.1809 48527.9 1
  277.1921 157545.7 4
  293.1874 103423.1 3
  321.1814 84901.2 2
  367.2236 34436606.6 999
//