ACCESSION: MSBNK-Eawag-EA277605
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 POSITIVE
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 6.3 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$SPLASH: splash10-052r-1920000000-282ecc38e7c0c6cbefef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 0.31
  80.0495 C5H6N+ 1 80.0495 0.55
  97.0107 C5H5S+ 1 97.0106 0.44
  106.0287 C6H4NO+ 1 106.0287 -0.1
  107.0492 C7H7O+ 1 107.0491 0.64
  119.06 C7H7N2+ 1 119.0604 -2.98
  120.0683 C7H8N2+ 1 120.0682 1.09
  124.0392 C6H6NO2+ 1 124.0393 -0.44
  135.0442 C8H7O2+ 1 135.0441 0.77
  137.1071 C8H13N2+ 1 137.1073 -1.49
  161.0293 C9H7NS+ 1 161.0294 -0.69
  161.1074 C10H13N2+ 1 161.1073 0.34
  162.0372 C9H8NS+ 1 162.0372 -0.1
  163.1231 C10H15N2+ 1 163.123 0.46
  164.0582 C8H8N2O2+ 1 164.058 0.86
  201.0483 C11H9N2S+ 1 201.0481 0.92
  202.0559 C11H10N2S+ 1 202.0559 0
  207.1129 C11H15N2O2+ 1 207.1128 0.66
  215.0642 C12H11N2S+ 1 215.0637 1.88
  244.103 C14H16N2S+ 1 244.1029 0.61
  245.1109 C14H17N2S+ 1 245.1107 0.71
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  78.0339 18944.3 60
  80.0495 32143.1 103
  97.0107 44757.9 143
  106.0287 7133.6 22
  107.0492 167661.4 539
  119.06 3909 12
  120.0683 10014.7 32
  124.0392 13596.2 43
  135.0442 310624.8 999
  137.1071 4547.3 14
  161.0293 13825.5 44
  161.1074 3874.4 12
  162.0372 14631.3 47
  163.1231 80934.3 260
  164.0582 7712.8 24
  201.0483 39653.8 127
  202.0559 30602.7 98
  207.1129 55827.3 179
  215.0642 5378.9 17
  244.103 24515.3 78
  245.1109 11184.8 35
//