ACCESSION: EA277614
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  162.0365 1 C9H8NS+ 162.0372 -4.05
  163.1229 1 C10H15N2+ 163.123 -0.7
  179.1173 1 C10H15N2O+ 179.1179 -3.46
  205.0972 1 C11H13N2O2+ 205.0972 0.03
  207.1127 1 C11H15N2O2+ 207.1128 -0.41
  245.1105 1 C14H17N2S+ 245.1107 -0.64
  272.0975 1 C15H16N2OS+ 272.0978 -1.01
  273.1054 1 C15H17N2OS+ 273.1056 -0.92
  290.1079 1 C15H18N2O2S+ 290.1084 -1.52
  291.1159 1 C15H19N2O2S+ 291.1162 -1.08
  297.1589 1 C18H21N2O2+ 297.1598 -2.87
  311.1382 1 C18H19N2O3+ 311.139 -2.73
  323.1391 1 C19H19N2O3+ 323.139 0.22
  341.1492 1 C19H21N2O4+ 341.1496 -0.98
  379.1472 1 C22H23N2O2S+ 379.1475 -0.67
  381.1633 1 C22H25N2O2S+ 381.1631 0.56
  389.1312 1 C23H21N2O2S+ 389.1318 -1.61
  407.1418 1 C23H23N2O3S+ 407.1424 -1.5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  162.0365 1285 6
  163.1229 28412.8 149
  179.1173 1362.3 7
  205.0972 2935.9 15
  207.1127 189864.9 999
  245.1105 17042.1 89
  272.0975 13522.9 71
  273.1054 43318.2 227
  290.1079 5802.9 30
  291.1159 2608.1 13
  297.1589 3195.7 16
  311.1382 4740 24
  323.1391 2600.3 13
  341.1492 157951.8 831
  379.1472 9559.5 50
  381.1633 3499.4 18
  389.1312 11686.9 61
  407.1418 105934.6 557
