ACCESSION: MSBNK-BAFG-CSL2311092339
RECORD_TITLE: Eprosartan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00l2-9650000000-528dc809884a402ca8f8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.9821 0.2 124
  77.0424 0.2 124
  80.0338 0.2 124
  82.9967 1.6 999
  90.0487 0.2 124
  91.055 0.1 62
  93.0477 0.5 312
  96.0054 0.4 249
  97.0113 0.4 249
  109.0118 0.2 124
  116.0532 0.1 62
  121.0283 0.2 124
  123.0934 0.6 374
  133.0732 0.1 62
  148.0222 0.3 187
  160.0212 0.1 62
  167.0613 0.4 249
  169.0752 0.1 62
  180.0721 0.3 187
  181.0793 0.1 62
  193.0791 0.1 62
  198.0527 0.1 62
  200.0355 0.1 62
  201.0482 0.6 374
  215.067 0.8 499
  245.1111 0.7 437
//