ACCESSION: MSBNK-Eawag-EA277614
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 4444504
CH$LINK: COMPTOX DTXSID0022989

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4l-0196300000-e398b1a8add5df82164b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.0365 C9H8NS+ 1 162.0372 -4.05
  163.1229 C10H15N2+ 1 163.123 -0.7
  179.1173 C10H15N2O+ 1 179.1179 -3.46
  205.0972 C11H13N2O2+ 1 205.0972 0.03
  207.1127 C11H15N2O2+ 1 207.1128 -0.41
  245.1105 C14H17N2S+ 1 245.1107 -0.64
  272.0975 C15H16N2OS+ 1 272.0978 -1.01
  273.1054 C15H17N2OS+ 1 273.1056 -0.92
  290.1079 C15H18N2O2S+ 2 290.1084 -1.52
  291.1159 C15H19N2O2S+ 2 291.1162 -1.08
  297.1589 C18H21N2O2+ 1 297.1598 -2.87
  311.1382 C18H19N2O3+ 1 311.139 -2.73
  323.1391 C19H19N2O3+ 1 323.139 0.22
  341.1492 C19H21N2O4+ 1 341.1496 -0.98
  379.1472 C22H23N2O2S+ 1 379.1475 -0.67
  381.1633 C22H25N2O2S+ 1 381.1631 0.56
  389.1312 C23H21N2O2S+ 1 389.1318 -1.61
  407.1418 C23H23N2O3S+ 1 407.1424 -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
//