ACCESSION: EA277612
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; 75%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0385 1 C6H5+ 77.0386 -1.38
  78.0339 1 C5H4N+ 78.0338 1.34
  79.0542 1 C6H7+ 79.0542 -0.72
  80.0495 1 C5H6N+ 80.0495 0.18
  84.081 1 C5H10N+ 84.0808 2.43
  91.054 1 C7H7+ 91.0542 -2.38
  97.0106 1 C5H5S+ 97.0106 -0.28
  106.0285 1 C6H4NO+ 106.0287 -2.27
  107.0491 1 C7H7O+ 107.0491 -0.11
  119.0603 1 C7H7N2+ 119.0604 -0.79
  120.068 1 C7H8N2+ 120.0682 -1.41
  124.039 1 C6H6NO2+ 124.0393 -2.54
  135.044 1 C8H7O2+ 135.0441 -0.34
  161.0291 1 C9H7NS+ 161.0294 -1.87
  162.0372 1 C9H8NS+ 162.0372 0.02
  163.1229 1 C10H15N2+ 163.123 -0.52
  164.0585 1 C8H8N2O2+ 164.058 3.12
  174.0371 1 C10H8NS+ 174.0372 -0.67
  201.0479 1 C11H9N2S+ 201.0481 -1.12
  202.0555 1 C11H10N2S+ 202.0559 -2.33
  207.113 1 C11H15N2O2+ 207.1128 0.8
  215.0627 1 C12H11N2S+ 215.0637 -4.68
  353.1044 1 C23H15NO3+ 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
