ACCESSION: MSBNK-LCSB-LU133801
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1338
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8820
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8818
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ilepatril
CH$NAME: (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈N₂O₅S
CH$EXACT_MASS: 432.1719
CH$SMILES: CC(C)[C@H](SC(C)=O)C(=O)N[C@H]1CC2=C(C=CC=C2)[C@H]2CCC[C@H](N2C1=O)C(O)=O
CH$IUPAC: InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
CH$LINK: CAS 473289-62-2
CH$LINK: PUBCHEM CID:9824131
CH$LINK: INCHIKEY FXKFFTMLFPWYFH-RDGPPVDQSA-N
CH$LINK: CHEMSPIDER 7999878

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.899 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9908412.625
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 2.99.2

PK$SPLASH: splash10-014i-0016900000-7f373e87cb09222cb032
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.042 C4H9S+ 1 89.0419 1
  131.0526 C6H11OS+ 1 131.0525 0.79
  159.0475 C7H11O2S+ 1 159.0474 0.35
  184.1121 C13H14N+ 3 184.1121 0.25
  201.1383 C13H17N2+ 3 201.1386 -1.68
  229.1338 C14H17N2O+ 4 229.1335 0.99
  230.1177 C14H16NO2+ 4 230.1176 0.5
  257.1284 C15H17N2O2+ 4 257.1285 -0.14
  258.1127 C15H16NO3+ 3 258.1125 0.79
  275.1391 C15H19N2O3+ 3 275.139 0.22
  299.1388 C17H19N2O3+ 3 299.139 -0.61
  311.1753 C19H23N2O2+ 4 311.1754 -0.18
  317.1678 C18H25N2OS+ 3 317.1682 -1.24
  345.1634 C19H25N2O2S+ 3 345.1631 0.67
  357.1815 C20H25N2O4+ 2 357.1809 1.71
  359.1792 C20H27N2O2S+ 2 359.1788 1.2
  373.1583 C20H25N2O3S+ 1 373.158 0.72
  387.1739 C21H27N2O3S+ 1 387.1737 0.47
  391.1688 C20H27N2O4S+ 1 391.1686 0.59
  415.1688 C22H27N2O4S+ 1 415.1686 0.38
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  89.042 4429.3 1
  131.0526 85673.9 23
  159.0475 129179.2 35
  184.1121 15505.4 4
  201.1383 8614 2
  229.1338 28172.6 7
  230.1177 119670.4 32
  257.1284 68229.6 18
  258.1127 5607.7 1
  275.1391 332611.6 91
  299.1388 30042.7 8
  311.1753 6149.9 1
  317.1678 5005.2 1
  345.1634 223372.7 61
  357.1815 25905.9 7
  359.1792 30210.2 8
  373.1583 706848.9 194
  387.1739 913097.5 251
  391.1688 528349.4 145
  415.1688 3633575.5 999
//