ACCESSION: EA277610
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  78.0338 1 C5H4N+ 78.0338 -0.33
  80.0494 1 C5H6N+ 80.0495 -1.57
  97.0107 1 C5H5S+ 97.0106 0.13
  106.029 1 C6H4NO+ 106.0287 2.45
  107.049 1 C7H7O+ 107.0491 -0.85
  121.0109 1 C7H5S+ 121.0106 2.33
  124.0393 1 C6H6NO2+ 124.0393 0.2
  135.0441 1 C8H7O2+ 135.0441 0.03
  162.0373 1 C9H8NS+ 162.0372 0.58
  163.1229 1 C10H15N2+ 163.123 -0.21
  164.0582 1 C8H8N2O2+ 164.058 0.8
  201.0477 1 C11H9N2S+ 201.0481 -1.87
  202.0559 1 C11H10N2S+ 202.0559 0.14
  207.1128 1 C11H15N2O2+ 207.1128 -0.12
  244.1029 1 C14H16N2S+ 244.1029 0.04
  245.1104 1 C14H17N2S+ 245.1107 -1.25
  272.0977 1 C15H16N2OS+ 272.0978 -0.28
  273.1055 1 C15H17N2OS+ 273.1056 -0.55
  291.115 1 C15H19N2O2S+ 291.1162 -4.21
  297.1599 1 C18H21N2O2+ 297.1598 0.49
  341.1493 1 C19H21N2O4+ 341.1496 -0.86
  379.1478 1 C22H23N2O2S+ 379.1475 0.83
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  78.0338 3715.5 20
  80.0494 3517.2 19
  97.0107 29727.4 166
  106.029 2787.8 15
  107.049 18337.9 102
  121.0109 1910.5 10
  124.0393 4850.2 27
  135.0441 178275.7 999
  162.0373 3603.4 20
  163.1229 62577.3 350
  164.0582 2168.4 12
  201.0477 6815.9 38
  202.0559 6562.7 36
  207.1128 139552.8 782
  244.1029 19478.6 109
  245.1104 17984.3 100
  272.0977 18896.4 105
  273.1055 8844.4 49
  291.115 2953.3 16
  297.1599 9820.1 55
  341.1493 21528.8 120
  379.1478 6187.3 34
