ACCESSION: EA277607
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 90%; R=7500; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  77.0384 1 C6H5+ 77.0386 -2.03
  78.0339 1 C5H4N+ 78.0338 0.57
  79.0542 1 C6H7+ 79.0542 0.17
  80.0493 1 C5H6N+ 80.0495 -1.94
  91.0539 1 C7H7+ 91.0542 -3.15
  97.0106 1 C5H5S+ 97.0106 -0.18
  105.0444 1 C6H5N2+ 105.0447 -2.61
  107.0491 1 C7H7O+ 107.0491 -0.39
  119.0603 1 C7H7N2+ 119.0604 -0.54
  120.0684 1 C7H8N2+ 120.0682 1.67
  134.0183 1 C8H6S+ 134.0185 -1.51
  135.0269 1 C8H7S+ 135.0263 4.61
  135.0439 1 C8H7O2+ 135.0441 -1.3
  160.0221 1 C9H6NS+ 160.0215 3.46
  161.0296 1 C9H7NS+ 161.0294 1.6
  162.0372 1 C9H8NS+ 162.0372 0.27
  173.0289 1 C10H7NS+ 173.0294 -2.9
  174.0368 1 C10H8NS+ 174.0372 -2.34
  201.0478 1 C11H9N2S+ 201.0481 -1.67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0384 19307.8 62
  78.0339 15682.8 51
  79.0542 10952.8 35
  80.0493 24777.1 80
  91.0539 5074.8 16
  97.0106 28925.1 94
  105.0444 6058.2 19
  107.0491 306524.5 999
  119.0603 13705.2 44
  120.0684 9796.6 31
  134.0183 4043.9 13
  135.0269 7969.1 25
  135.0439 48531.8 158
  160.0221 9057.2 29
  161.0296 12444.9 40
  162.0372 5517.4 17
  173.0289 6514.8 21
  174.0368 21142.1 68
  201.0478 16988.2 55
