ACCESSION: MSBNK-Eawag-EA277653
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 NEGATIVE
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 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 423.1373
MS$FOCUSED_ION: PRECURSOR_M/Z 423.1384
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$SPLASH: splash10-004u-0289000000-647b9ea41a7a812dea66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0119 C5H5S- 1 97.0117 1.19
  135.045 C8H7O2- 2 135.0452 -1.13
  137.1085 C8H13N2- 1 137.1084 0.71
  197.0431 C13H9S- 1 197.043 0.18
  199.0584 C13H11S- 1 199.0587 -1.28
  215.0646 C12H11N2S- 1 215.0648 -1.32
  237.1396 C16H17N2- 2 237.1397 -0.51
  244.1041 C14H16N2S- 1 244.104 0.38
  245.1112 C14H17N2S- 1 245.1118 -2.26
  281.1295 C17H17N2O2- 1 281.1296 -0.22
  301.1675 C18H23NO3- 1 301.1683 -2.66
  335.1588 C21H23N2S- 1 335.1587 0.26
  379.1489 C22H23N2O2S- 1 379.1486 0.92
  405.1278 C23H21N2O3S- 1 405.1278 0.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  97.0119 7934 49
  135.045 14249.6 88
  137.1085 9818 60
  197.0431 6309.5 39
  199.0584 37539.6 232
  215.0646 15167.6 93
  237.1396 46083.4 284
  244.1041 118851.2 734
  245.1112 11245.7 69
  281.1295 61533.3 380
  301.1675 6316.5 39
  335.1588 100002.8 618
  379.1489 161578.6 999
  405.1278 5789.5 35
//