ACCESSION: MSBNK-Eawag-EA277611
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-052r-1920000000-2ddeec1f39e95c27109d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 0.83
  80.0495 C5H6N+ 1 80.0495 0.05
  84.0807 C5H10N+ 1 84.0808 -1.38
  97.0107 C5H5S+ 1 97.0106 0.13
  106.0287 C6H4NO+ 1 106.0287 -0.76
  107.0491 C7H7O+ 1 107.0491 -0.11
  119.0603 C7H7N2+ 1 119.0604 -0.63
  120.0682 C7H8N2+ 1 120.0682 0.17
  124.0393 C6H6NO2+ 1 124.0393 0.04
  135.0441 C8H7O2+ 2 135.0441 0.03
  153.1025 C8H13N2O+ 1 153.1022 1.51
  161.0296 C9H7NS+ 1 161.0294 1.54
  161.108 C10H13N2+ 1 161.1073 4.19
  162.0373 C9H8NS+ 1 162.0372 0.33
  163.123 C10H15N2+ 1 163.123 -0.03
  164.058 C8H8N2O2+ 1 164.058 -0.05
  169.0764 C11H9N2+ 2 169.076 1.98
  201.0481 C11H9N2S+ 1 201.0481 -0.18
  202.0558 C11H10N2S+ 1 202.0559 -0.65
  207.1126 C11H15N2O2+ 1 207.1128 -1.03
  215.0643 C12H11N2S+ 1 215.0637 2.44
  244.103 C14H16N2S+ 1 244.1029 0.57
  245.1105 C14H17N2S+ 1 245.1107 -0.72
  297.1587 C18H21N2O2+ 1 297.1598 -3.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  78.0339 6591.6 41
  80.0495 15470.3 96
  84.0807 3916.9 24
  97.0107 22986.4 143
  106.0287 4167.4 26
  107.0491 86401 540
  119.0603 2780.3 17
  120.0682 4206.3 26
  124.0393 5583.3 34
  135.0441 159697.6 999
  153.1025 2206.3 13
  161.0296 4523.2 28
  161.108 2632.7 16
  162.0373 3783.1 23
  163.123 40138.9 251
  164.058 3727.5 23
  169.0764 2088.9 13
  201.0481 17299.7 108
  202.0558 14791.1 92
  207.1126 25362.5 158
  215.0643 3057 19
  244.103 10823.8 67
  245.1105 5561.1 34
  297.1587 3385.3 21
//