ACCESSION: MSBNK-Eawag-EA277659
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.2 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$SPLASH: splash10-002u-0198000000-d571b7bcdbe9e3f7e69f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0121 C5H5S- 1 97.0117 3.56
  135.0451 C8H7O2- 2 135.0452 -0.1
  199.0586 C13H11S- 1 199.0587 -0.28
  215.0642 C12H11N2S- 1 215.0648 -2.8
  237.1397 C16H17N2- 2 237.1397 -0.26
  244.1037 C14H16N2S- 1 244.104 -0.93
  245.1112 C14H17N2S- 1 245.1118 -2.34
  281.1294 C17H17N2O2- 1 281.1296 -0.68
  301.1697 C18H23NO3- 2 301.1683 4.44
  335.1583 C21H23N2S- 1 335.1587 -1.2
  379.1485 C22H23N2O2S- 1 379.1486 -0.32
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.0121 2702.7 48
  135.0451 7314.2 130
  199.0586 13979.2 249
  215.0642 5277.1 94
  237.1397 19459.5 347
  244.1037 51935.7 926
  245.1112 4151.5 74
  281.1294 25314.5 451
  301.1697 2429.8 43
  335.1583 41124.3 733
  379.1485 55997.5 999
//