ACCESSION: MSBNK-Eawag-EA277609
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2776

CH$NAME: Eprosartan
CH$NAME: 4-[[2-butyl-5-[(E)-3-hydroxy-3-keto-2-(2-thenyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₄N₂O₄S
CH$EXACT_MASS: 424.1457
CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O
CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
CH$LINK: CAS 133040-01-4
CH$LINK: CHEBI 4814
CH$LINK: KEGG C07467
CH$LINK: PUBCHEM CID:5281037
CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N
CH$LINK: CHEMSPIDER 4444504
CH$LINK: COMPTOX DTXSID0022989

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 425.154
MS$FOCUSED_ION: PRECURSOR_M/Z 425.153
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 1.3.1

PK$SPLASH: splash10-056r-1172900000-e0852717bfa6c5f8f0cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 0.31
  97.0106 C5H5S+ 1 97.0106 -0.49
  124.0393 C6H6NO2+ 1 124.0393 0.36
  135.044 C8H7O2+ 2 135.0441 -0.49
  163.1226 C10H15N2+ 1 163.123 -2.36
  207.1127 C11H15N2O2+ 1 207.1128 -0.6
  244.1033 C14H16N2S+ 1 244.1029 1.8
  245.1107 C14H17N2S+ 1 245.1107 -0.02
  272.0975 C15H16N2OS+ 1 272.0978 -1.12
  273.1052 C15H17N2OS+ 1 273.1056 -1.39
  290.1082 C15H18N2O2S+ 2 290.1084 -0.52
  291.1163 C15H19N2O2S+ 2 291.1162 0.43
  297.1591 C18H21N2O2+ 1 297.1598 -2.1
  341.1494 C19H21N2O4+ 1 341.1496 -0.54
  353.1036 C23H15NO3+ 1 353.1046 -2.99
  379.1474 C22H23N2O2S+ 1 379.1475 -0.33
  407.142 C23H23N2O3S+ 1 407.1424 -0.93
  425.1525 C23H25N2O4S+ 1 425.153 -1.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.0339 2154.9 9
  97.0106 26460.3 116
  124.0393 2610.4 11
  135.044 29562 130
  163.1226 6450.6 28
  207.1127 161135.3 712
  244.1033 1826 8
  245.1107 6618.1 29
  272.0975 13280.5 58
  273.1052 11621.6 51
  290.1082 5249 23
  291.1163 5339.4 23
  297.1591 2263 10
  341.1494 47615.8 210
  353.1036 2447.5 10
  379.1474 7327.2 32
  407.142 17799.7 78
  425.1525 226066.2 999
//