ACCESSION: MSBNK-Eawag-EA277610
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-052r-1970000000-fed4d418faa53031f6ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.33
  80.0494 C5H6N+ 1 80.0495 -1.57
  97.0107 C5H5S+ 1 97.0106 0.13
  106.029 C6H4NO+ 1 106.0287 2.45
  107.049 C7H7O+ 1 107.0491 -0.85
  121.0109 C7H5S+ 1 121.0106 2.33
  124.0393 C6H6NO2+ 1 124.0393 0.2
  135.0441 C8H7O2+ 2 135.0441 0.03
  162.0373 C9H8NS+ 1 162.0372 0.58
  163.1229 C10H15N2+ 1 163.123 -0.21
  164.0582 C8H8N2O2+ 1 164.058 0.8
  201.0477 C11H9N2S+ 1 201.0481 -1.87
  202.0559 C11H10N2S+ 1 202.0559 0.14
  207.1128 C11H15N2O2+ 1 207.1128 -0.12
  244.1029 C14H16N2S+ 1 244.1029 0.04
  245.1104 C14H17N2S+ 1 245.1107 -1.25
  272.0977 C15H16N2OS+ 1 272.0978 -0.28
  273.1055 C15H17N2OS+ 1 273.1056 -0.55
  291.115 C15H19N2O2S+ 1 291.1162 -4.21
  297.1599 C18H21N2O2+ 1 297.1598 0.49
  341.1493 C19H21N2O4+ 1 341.1496 -0.86
  379.1478 C22H23N2O2S+ 1 379.1475 0.83
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  78.0338 3715.5 20
  80.0494 3517.2 19
  97.0107 29727.4 166
  106.029 2787.8 15
  107.049 18337.9 102
  121.0109 1910.5 10
  124.0393 4850.2 27
  135.0441 178275.7 999
  162.0373 3603.4 20
  163.1229 62577.3 350
  164.0582 2168.4 12
  201.0477 6815.9 38
  202.0559 6562.7 36
  207.1128 139552.8 782
  244.1029 19478.6 109
  245.1104 17984.3 100
  272.0977 18896.4 105
  273.1055 8844.4 49
  291.115 2953.3 16
  297.1599 9820.1 55
  341.1493 21528.8 120
  379.1478 6187.3 34
//