ACCESSION: MSBNK-Eawag-EA277604
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-052r-1971000000-ee85641cdce897ab6693
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 0.06
  80.0496 C5H6N+ 1 80.0495 1.18
  84.0808 C5H10N+ 1 84.0808 0.29
  97.0106 C5H5S+ 1 97.0106 -0.39
  107.0491 C7H7O+ 1 107.0491 0.08
  124.0393 C6H6NO2+ 1 124.0393 -0.2
  135.0441 C8H7O2+ 2 135.0441 0.03
  137.1075 C8H13N2+ 1 137.1073 1.5
  161.1072 C10H13N2+ 1 161.1073 -0.59
  162.0376 C9H8NS+ 1 162.0372 2.55
  163.1229 C10H15N2+ 1 163.123 -0.52
  201.0488 C11H9N2S+ 1 201.0481 3.55
  202.0564 C11H10N2S+ 1 202.0559 2.47
  207.1127 C11H15N2O2+ 1 207.1128 -0.41
  244.1028 C14H16N2S+ 1 244.1029 -0.09
  245.1106 C14H17N2S+ 1 245.1107 -0.39
  272.0975 C15H16N2OS+ 1 272.0978 -1.16
  273.1046 C15H17N2OS+ 1 273.1056 -3.7
  291.1165 C15H19N2O2S+ 2 291.1162 1.05
  297.1594 C18H21N2O2+ 1 297.1598 -1.16
  341.1495 C19H21N2O4+ 1 341.1496 -0.16
  379.1474 C22H23N2O2S+ 1 379.1475 -0.33
  425.1531 C23H25N2O4S+ 1 425.153 0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  78.0338 6888.7 19
  80.0496 10232.5 29
  84.0808 4154.3 11
  97.0106 66822.6 191
  107.0491 49894.4 143
  124.0393 17607.4 50
  135.0441 347785.7 999
  137.1075 5957.3 17
  161.1072 4736.1 13
  162.0376 5070.3 14
  163.1229 110509.5 317
  201.0488 9983.3 28
  202.0564 13161.9 37
  207.1127 269471.1 774
  244.1028 42697.1 122
  245.1106 30289.7 87
  272.0975 43771.6 125
  273.1046 21535.7 61
  291.1165 8006.8 22
  297.1594 23968.5 68
  341.1495 47186.2 135
  379.1474 16129.6 46
  425.1531 5375.5 15
//