ACCESSION: MSBNK-Eawag-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$EXACT_MASS: 424.1457
CH$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$LINK: CHEMSPIDER
4444504
CH$LINK: COMPTOX
DTXSID0022989
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-1900000000-1a109162fa90e4ce7932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.51
78.0338 C5H4N+ 1 78.0338 -0.33
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 -0.07
84.0808 C5H10N+ 1 84.0808 0.65
91.0539 C7H7+ 1 91.0542 -4.03
97.0106 C5H5S+ 1 97.0106 -0.49
106.0286 C6H4NO+ 1 106.0287 -1.13
107.0491 C7H7O+ 1 107.0491 -0.11
119.0603 C7H7N2+ 1 119.0604 -0.29
120.068 C7H8N2+ 1 120.0682 -1.75
135.0264 C8H7S+ 1 135.0263 0.39
135.044 C8H7O2+ 2 135.0441 -0.49
153.1025 C8H13N2O+ 1 153.1022 1.64
161.0294 C9H7NS+ 1 161.0294 0.11
162.0369 C9H8NS+ 1 162.0372 -1.58
163.1227 C10H15N2+ 1 163.123 -1.75
164.0581 C8H8N2O2+ 1 164.058 0.31
169.0763 C11H9N2+ 2 169.076 1.92
174.0373 C10H8NS+ 1 174.0372 0.82
201.048 C11H9N2S+ 1 201.0481 -0.28
202.056 C11H10N2S+ 1 202.0559 0.19
207.1122 C11H15N2O2+ 1 207.1128 -2.82
215.0643 C12H11N2S+ 1 215.0637 2.39
PK$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
//
