ACCESSION: MSBNK-Eawag-EA277603
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 7500
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$SPLASH: splash10-056r-0171900000-4a8d34412967af4cbf35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0107 C5H5S+ 1 97.0106 0.33
  107.0496 C7H7O+ 1 107.0491 4.47
  135.0441 C8H7O2+ 1 135.0441 0.18
  163.1234 C10H15N2+ 1 163.123 2.79
  189.1015 C11H13N2O+ 1 189.1022 -4.12
  207.1128 C11H15N2O2+ 1 207.1128 0.03
  245.1106 C14H17N2S+ 1 245.1107 -0.43
  272.0979 C15H16N2OS+ 1 272.0978 0.31
  273.1059 C15H17N2OS+ 1 273.1056 1.02
  290.1078 C15H18N2O2S+ 2 290.1084 -1.93
  291.1161 C15H19N2O2S+ 2 291.1162 -0.26
  341.1496 C19H21N2O4+ 1 341.1496 0.02
  379.1468 C22H23N2O2S+ 1 379.1475 -1.68
  407.1422 C23H23N2O3S+ 1 407.1424 -0.39
  425.1528 C23H25N2O4S+ 1 425.153 -0.43
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  97.0107 45953.7 101
  107.0496 6854 15
  135.0441 59272 130
  163.1234 9129.7 20
  189.1015 3648.8 8
  207.1128 316022 697
  245.1106 16991.8 37
  272.0979 25966 57
  273.1059 24466 54
  290.1078 13953.1 30
  291.1161 9249.4 20
  341.1496 85005.3 187
  379.1468 10918.6 24
  407.1422 32380.9 71
  425.1528 452614.7 999
//