ACCESSION: MSBNK-Eawag-EA277607
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-54946c90c1dfdf5eb21e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.03
  78.0339 C5H4N+ 1 78.0338 0.57
  79.0542 C6H7+ 1 79.0542 0.17
  80.0493 C5H6N+ 1 80.0495 -1.94
  91.0539 C7H7+ 1 91.0542 -3.15
  97.0106 C5H5S+ 1 97.0106 -0.18
  105.0444 C6H5N2+ 1 105.0447 -2.61
  107.0491 C7H7O+ 1 107.0491 -0.39
  119.0603 C7H7N2+ 1 119.0604 -0.54
  120.0684 C7H8N2+ 1 120.0682 1.67
  134.0183 C8H6S+ 1 134.0185 -1.51
  135.0269 C8H7S+ 1 135.0263 4.61
  135.0439 C8H7O2+ 2 135.0441 -1.3
  160.0221 C9H6NS+ 1 160.0215 3.46
  161.0296 C9H7NS+ 1 161.0294 1.6
  162.0372 C9H8NS+ 1 162.0372 0.27
  173.0289 C10H7NS+ 1 173.0294 -2.9
  174.0368 C10H8NS+ 1 174.0372 -2.34
  201.0478 C11H9N2S+ 1 201.0481 -1.67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0384 19307.8 62
  78.0339 15682.8 51
  79.0542 10952.8 35
  80.0493 24777.1 80
  91.0539 5074.8 16
  97.0106 28925.1 94
  105.0444 6058.2 19
  107.0491 306524.5 999
  119.0603 13705.2 44
  120.0684 9796.6 31
  134.0183 4043.9 13
  135.0269 7969.1 25
  135.0439 48531.8 158
  160.0221 9057.2 29
  161.0296 12444.9 40
  162.0372 5517.4 17
  173.0289 6514.8 21
  174.0368 21142.1 68
  201.0478 16988.2 55
//