ACCESSION: MSBNK-Eawag-EA277601
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0a4l-0196300000-c2476723863e5584d7e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.044 C8H7O2+ 2 135.0441 -0.04
  163.1229 C10H15N2+ 1 163.123 -0.34
  179.1176 C10H15N2O+ 1 179.1179 -1.34
  189.1025 C11H13N2O+ 2 189.1022 1.48
  205.0969 C11H13N2O2+ 1 205.0972 -1.19
  207.1129 C11H15N2O2+ 1 207.1128 0.46
  245.1105 C14H17N2S+ 1 245.1107 -0.68
  272.0978 C15H16N2OS+ 1 272.0978 -0.02
  273.1055 C15H17N2OS+ 1 273.1056 -0.44
  290.1078 C15H18N2O2S+ 2 290.1084 -1.86
  291.1157 C15H19N2O2S+ 2 291.1162 -1.74
  297.1592 C18H21N2O2+ 1 297.1598 -1.76
  311.1401 C18H19N2O3+ 1 311.139 3.38
  323.1381 C19H19N2O3+ 1 323.139 -2.91
  341.1495 C19H21N2O4+ 1 341.1496 -0.22
  379.147 C22H23N2O2S+ 1 379.1475 -1.2
  381.1636 C22H25N2O2S+ 1 381.1631 1.35
  389.1319 C23H21N2O2S+ 1 389.1318 0.09
  407.1422 C23H23N2O3S+ 1 407.1424 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.044 5981.9 7
  163.1229 112346.1 141
  179.1176 3990 5
  189.1025 12772.2 16
  205.0969 13500.8 16
  207.1129 793520.2 999
  245.1105 83730.1 105
  272.0978 65567.4 82
  273.1055 184660.2 232
  290.1078 26533.8 33
  291.1157 13740.8 17
  297.1592 12895.6 16
  311.1401 12539.5 15
  323.1381 13814.3 17
  341.1495 669233.7 842
  379.147 59159.4 74
  381.1636 14665.8 18
  389.1319 55889.9 70
  407.1422 478788.5 602
//