ACCESSION: EA277605
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  78.0339 1 C5H4N+ 78.0338 0.31
  80.0495 1 C5H6N+ 80.0495 0.55
  97.0107 1 C5H5S+ 97.0106 0.44
  106.0287 1 C6H4NO+ 106.0287 -0.1
  107.0492 1 C7H7O+ 107.0491 0.64
  119.06 1 C7H7N2+ 119.0604 -2.98
  120.0683 1 C7H8N2+ 120.0682 1.09
  124.0392 1 C6H6NO2+ 124.0393 -0.44
  135.0442 1 C8H7O2+ 135.0441 0.77
  137.1071 1 C8H13N2+ 137.1073 -1.49
  161.0293 1 C9H7NS+ 161.0294 -0.69
  161.1074 1 C10H13N2+ 161.1073 0.34
  162.0372 1 C9H8NS+ 162.0372 -0.1
  163.1231 1 C10H15N2+ 163.123 0.46
  164.0582 1 C8H8N2O2+ 164.058 0.86
  201.0483 1 C11H9N2S+ 201.0481 0.92
  202.0559 1 C11H10N2S+ 202.0559 0
  207.1129 1 C11H15N2O2+ 207.1128 0.66
  215.0642 1 C12H11N2S+ 215.0637 1.88
  244.103 1 C14H16N2S+ 244.1029 0.61
  245.1109 1 C14H17N2S+ 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
