ACCESSION: MSBNK-Eawag-EA277655
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014j-1290000000-e8207e65f017389d706f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9961 C4H3S- 1 82.9961 0.31
  96.0041 C5H4S- 1 96.0039 1.36
  121.0294 C7H5O2- 1 121.0295 -0.69
  123.0933 C7H11N2- 1 123.0928 4.13
  135.0458 C8H7O2- 1 135.0452 4.86
  199.0587 C13H11S- 1 199.0587 -0.13
  201.05 C11H9N2S- 1 201.0492 4.16
  215.0648 C12H11N2S- 1 215.0648 -0.15
  237.1395 C16H17N2- 2 237.1397 -0.98
  244.1041 C14H16N2S- 1 244.104 0.66
  245.1123 C14H17N2S- 1 245.1118 1.9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.9961 11076.7 295
  96.0041 5915.4 157
  121.0294 7811.3 208
  123.0933 7580.6 202
  135.0458 3912.1 104
  199.0587 3658.1 97
  201.05 12169.7 325
  215.0648 37405.7 999
  237.1395 3701 98
  244.1041 6974.8 186
  245.1123 26304.6 702
//