ACCESSION: MSBNK-Eawag-EA277612
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4r-1910000000-2953fc7d89567648d5ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.38
  78.0339 C5H4N+ 1 78.0338 1.34
  79.0542 C6H7+ 1 79.0542 -0.72
  80.0495 C5H6N+ 1 80.0495 0.18
  84.081 C5H10N+ 1 84.0808 2.43
  91.054 C7H7+ 1 91.0542 -2.38
  97.0106 C5H5S+ 1 97.0106 -0.28
  106.0285 C6H4NO+ 1 106.0287 -2.27
  107.0491 C7H7O+ 1 107.0491 -0.11
  119.0603 C7H7N2+ 1 119.0604 -0.79
  120.068 C7H8N2+ 1 120.0682 -1.41
  124.039 C6H6NO2+ 1 124.0393 -2.54
  135.044 C8H7O2+ 2 135.0441 -0.34
  161.0291 C9H7NS+ 1 161.0294 -1.87
  162.0372 C9H8NS+ 1 162.0372 0.02
  163.1229 C10H15N2+ 1 163.123 -0.52
  164.0585 C8H8N2O2+ 1 164.058 3.12
  174.0371 C10H8NS+ 1 174.0372 -0.67
  201.0479 C11H9N2S+ 1 201.0481 -1.12
  202.0555 C11H10N2S+ 1 202.0559 -2.33
  207.113 C11H15N2O2+ 1 207.1128 0.8
  215.0627 C12H11N2S+ 1 215.0637 -4.68
  353.1044 C23H15NO3+ 1 353.1046 -0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0385 2619.9 16
  78.0339 8271.7 53
  79.0542 3685.9 23
  80.0495 15689.6 100
  84.081 3484.2 22
  91.054 2831.7 18
  97.0106 16672.9 107
  106.0285 3000.8 19
  107.0491 155462.4 999
  119.0603 5064 32
  120.068 6428.3 41
  124.039 2975.6 19
  135.044 79873.6 513
  161.0291 4877.7 31
  162.0372 6466.4 41
  163.1229 11445.6 73
  164.0585 2704.8 17
  174.0371 7904.4 50
  201.0479 21661 139
  202.0555 9950.4 63
  207.113 7505.6 48
  215.0627 2134.4 13
  353.1044 2371.5 15
//