ACCESSION: EA277601
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 35%; R=7500; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  135.044 1 C8H7O2+ 135.0441 -0.04
  163.1229 1 C10H15N2+ 163.123 -0.34
  179.1176 1 C10H15N2O+ 179.1179 -1.34
  189.1025 1 C11H13N2O+ 189.1022 1.48
  205.0969 1 C11H13N2O2+ 205.0972 -1.19
  207.1129 1 C11H15N2O2+ 207.1128 0.46
  245.1105 1 C14H17N2S+ 245.1107 -0.68
  272.0978 1 C15H16N2OS+ 272.0978 -0.02
  273.1055 1 C15H17N2OS+ 273.1056 -0.44
  290.1078 1 C15H18N2O2S+ 290.1084 -1.86
  291.1157 1 C15H19N2O2S+ 291.1162 -1.74
  297.1592 1 C18H21N2O2+ 297.1598 -1.76
  311.1401 1 C18H19N2O3+ 311.139 3.38
  323.1381 1 C19H19N2O3+ 323.139 -2.91
  341.1495 1 C19H21N2O4+ 341.1496 -0.22
  379.147 1 C22H23N2O2S+ 379.1475 -1.2
  381.1636 1 C22H25N2O2S+ 381.1631 1.35
  389.1319 1 C23H21N2O2S+ 389.1318 0.09
  407.1422 1 C23H23N2O3S+ 407.1424 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  135.044 5981.9 7
  163.1229 112346.1 141
  179.1176 3990 5
  189.1025 12772.2 16
  205.0969 13500.8 16
  207.1129 793520.2 999
  245.1105 83730.1 105
  272.0978 65567.4 82
  273.1055 184660.2 232
  290.1078 26533.8 33
  291.1157 13740.8 17
  297.1592 12895.6 16
  311.1401 12539.5 15
  323.1381 13814.3 17
  341.1495 669233.7 842
  379.147 59159.4 74
  381.1636 14665.8 18
  389.1319 55889.9 70
  407.1422 478788.5 602
