ACCESSION: MSBNK-BAFG-CSL2311092341
RECORD_TITLE: Eprosartan; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Eprosartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₃H₂₄N₂O₄S
CH$EXACT_MASS: 424.1457
CH$SMILES: CCCCc1ncc(\C=C(/Cc2sccc2)C(O)=O)n1Cc3ccc(cc3)C(O)=O
CH$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: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.955 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 423.1384
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004v-1296100000-8ec70562cf84b956d3d8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  82.9931 0.4 51
  91.0592 0.4 51
  97.0111 2.3 298
  121.0282 0.7 90
  135.0437 1.2 155
  167.0603 0.5 64
  180.0709 0.7 90
  199.0579 1.7 220
  201.0494 0.5 64
  208.0983 0.5 64
  215.0637 3.1 402
  237.1407 2.6 337
  238.1457 0.8 103
  244.1022 5 648
  245.1089 1.3 168
  257.1051 0.6 77
  281.1281 3 389
  301.1628 0.7 90
  335.1582 3.2 415
  379.1483 7.7 999
  405.1303 0.5 64
  423.1383 2 259
//