ACCESSION: EA277606
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  77.0385 1 C6H5+ 77.0386 -1.51
  78.0338 1 C5H4N+ 78.0338 -0.33
  79.0543 1 C6H7+ 79.0542 0.8
  80.0495 1 C5H6N+ 80.0495 -0.07
  84.0808 1 C5H10N+ 84.0808 0.65
  91.0539 1 C7H7+ 91.0542 -4.03
  97.0106 1 C5H5S+ 97.0106 -0.49
  106.0286 1 C6H4NO+ 106.0287 -1.13
  107.0491 1 C7H7O+ 107.0491 -0.11
  119.0603 1 C7H7N2+ 119.0604 -0.29
  120.068 1 C7H8N2+ 120.0682 -1.75
  135.0264 1 C8H7S+ 135.0263 0.39
  135.044 1 C8H7O2+ 135.0441 -0.49
  153.1025 1 C8H13N2O+ 153.1022 1.64
  161.0294 1 C9H7NS+ 161.0294 0.11
  162.0369 1 C9H8NS+ 162.0372 -1.58
  163.1227 1 C10H15N2+ 163.123 -1.75
  164.0581 1 C8H8N2O2+ 164.058 0.31
  169.0763 1 C11H9N2+ 169.076 1.92
  174.0373 1 C10H8NS+ 174.0372 0.82
  201.048 1 C11H9N2S+ 201.0481 -0.28
  202.056 1 C11H10N2S+ 202.0559 0.19
  207.1122 1 C11H15N2O2+ 207.1128 -2.82
  215.0643 1 C12H11N2S+ 215.0637 2.39
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0385 3636.6 11
  78.0338 18537.7 60
  79.0543 5116.9 16
  80.0495 31198.4 102
  84.0808 4988.7 16
  91.0539 4478.7 14
  97.0106 30768.1 101
  106.0286 8205.5 26
  107.0491 303624.9 999
  119.0603 10193.7 33
  120.068 17601.7 57
  135.0264 8834 29
  135.044 143314.1 471
  153.1025 4885.4 16
  161.0294 12878.8 42
  162.0369 13599.6 44
  163.1227 24422.7 80
  164.0581 7440.4 24
  169.0763 3075.6 10
  174.0373 16937 55
  201.048 35842.4 117
  202.056 12339.5 40
  207.1122 7612.4 25
  215.0643 4982.5 16
