MassBank Record: EA277606

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Eprosartan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: EA277606
RECORD_TITLE: Eprosartan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$EXACT_MASS: 424.14569999999997662598616443574428558349609375
CH$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: CHEMSPIDER 4444504
CH$LINK: COMPTOX DTXSID0022989
CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N
CH$LINK: KEGG C07467
CH$LINK: PUBCHEM CID:5281037

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-1900000000-1a109162fa90e4ce7932
PK$ANNOTATION: 77.0385 C6H5+ 1 77.0386 -1.51
  78.0338 C5H4N+ 1 78.0338 -0.33
  79.0543 C6H7+ 1 79.0542 0.8
  80.0495 C5H6N+ 1 80.0495 -0.07
  84.0808 C5H10N+ 1 84.0808 0.65
  91.0539 C7H7+ 1 91.0542 -4.03
  97.0106 C5H5S+ 1 97.0106 -0.49
  106.0286 C6H4NO+ 1 106.0287 -1.13
  107.0491 C7H7O+ 1 107.0491 -0.11
  119.0603 C7H7N2+ 1 119.0604 -0.29
  120.068 C7H8N2+ 1 120.0682 -1.75
  135.0264 C8H7S+ 1 135.0263 0.39
  135.044 C8H7O2+ 2 135.0441 -0.49
  153.1025 C8H13N2O+ 1 153.1022 1.64
  161.0294 C9H7NS+ 1 161.0294 0.11
  162.0369 C9H8NS+ 1 162.0372 -1.58
  163.1227 C10H15N2+ 1 163.123 -1.75
  164.0581 C8H8N2O2+ 1 164.058 0.31
  169.0763 C11H9N2+ 2 169.076 1.92
  174.0373 C10H8NS+ 1 174.0372 0.82
  201.048 C11H9N2S+ 1 201.0481 -0.28
  202.056 C11H10N2S+ 1 202.0559 0.19
  207.1122 C11H15N2O2+ 1 207.1128 -2.82
  215.0643 C12H11N2S+ 1 215.0637 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
//