ACCESSION: EA277611
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 60%; R=15000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  78.0339 1 C5H4N+ 78.0338 0.83
  80.0495 1 C5H6N+ 80.0495 0.05
  84.0807 1 C5H10N+ 84.0808 -1.38
  97.0107 1 C5H5S+ 97.0106 0.13
  106.0287 1 C6H4NO+ 106.0287 -0.76
  107.0491 1 C7H7O+ 107.0491 -0.11
  119.0603 1 C7H7N2+ 119.0604 -0.63
  120.0682 1 C7H8N2+ 120.0682 0.17
  124.0393 1 C6H6NO2+ 124.0393 0.04
  135.0441 1 C8H7O2+ 135.0441 0.03
  153.1025 1 C8H13N2O+ 153.1022 1.51
  161.0296 1 C9H7NS+ 161.0294 1.54
  161.108 1 C10H13N2+ 161.1073 4.19
  162.0373 1 C9H8NS+ 162.0372 0.33
  163.123 1 C10H15N2+ 163.123 -0.03
  164.058 1 C8H8N2O2+ 164.058 -0.05
  169.0764 1 C11H9N2+ 169.076 1.98
  201.0481 1 C11H9N2S+ 201.0481 -0.18
  202.0558 1 C11H10N2S+ 202.0559 -0.65
  207.1126 1 C11H15N2O2+ 207.1128 -1.03
  215.0643 1 C12H11N2S+ 215.0637 2.44
  244.103 1 C14H16N2S+ 244.1029 0.57
  245.1105 1 C14H17N2S+ 245.1107 -0.72
  297.1587 1 C18H21N2O2+ 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
