ACCESSION: EA277613
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4444504
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0385 1 C6H5+ 77.0386 -0.47
  78.0338 1 C5H4N+ 78.0338 -0.71
  79.0542 1 C6H7+ 79.0542 0.04
  80.0494 1 C5H6N+ 80.0495 -0.57
  91.0542 1 C7H7+ 91.0542 -0.73
  97.0106 1 C5H5S+ 97.0106 -0.49
  105.0447 1 C6H5N2+ 105.0447 -0.04
  107.0491 1 C7H7O+ 107.0491 -0.29
  119.0603 1 C7H7N2+ 119.0604 -0.96
  120.0682 1 C7H8N2+ 120.0682 -0.08
  121.0102 1 C7H5S+ 121.0106 -3.45
  134.0184 1 C8H6S+ 134.0185 -0.32
  135.0264 1 C8H7S+ 135.0263 0.83
  135.044 1 C8H7O2+ 135.0441 -0.49
  160.0214 1 C9H6NS+ 160.0215 -1.04
  161.0293 1 C9H7NS+ 161.0294 -0.69
  162.0372 1 C9H8NS+ 162.0372 -0.1
  173.0287 1 C10H7NS+ 173.0294 -3.77
  174.037 1 C10H8NS+ 174.0372 -0.96
  201.048 1 C11H9N2S+ 201.0481 -0.53
  353.1029 1 C23H15NO3+ 353.1046 -5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0385 7372.2 42
  78.0338 9201.6 53
  79.0542 6758.2 39
  80.0494 10948.2 63
  91.0542 3587.1 20
  97.0106 10019.3 58
  105.0447 2749.7 15
  107.0491 171956 999
  119.0603 5866.1 34
  120.0682 6081 35
  121.0102 1285.8 7
  134.0184 1905.8 11
  135.0264 3125.8 18
  135.044 22482.2 130
  160.0214 3896.3 22
  161.0293 3607.5 20
  162.0372 4108.3 23
  173.0287 1722.1 10
  174.037 12883.4 74
  201.048 10249.9 59
  353.1029 1174.2 6
