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MassBank Record: MSBNK-LCSB-LU133851

Ilepatril; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU133851
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 4237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4235
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 NEGATIVE
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 16.862 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 231.0097
MS$FOCUSED_ION: PRECURSOR_M/Z 431.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15074564.1748
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$SPLASH: splash10-000i-0029000000-06825a8fd06a6fd93054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.99
  74.991 C2H3OS- 1 74.991 0.26
  132.0488 C5H10NOS- 1 132.0489 -0.21
  140.0717 C7H10NO2- 2 140.0717 -0.18
  156.0489 C7H10NOS- 1 156.0489 0.44
  212.1081 C14H14NO- 3 212.1081 0.01
  214.0873 C13H12NO2- 3 214.0874 -0.07
  225.1036 C14H13N2O- 4 225.1033 1.25
  227.119 C14H15N2O- 4 227.119 0.11
  228.103 C14H14NO2- 4 228.103 0.01
  255.1148 C9H21NO5S- 5 255.1146 0.89
  256.0979 C15H14NO3- 3 256.0979 -0.02
  271.1087 C15H15N2O3- 2 271.1088 -0.42
  272.0928 C15H14NO4- 3 272.0928 -0.11
  273.1244 C15H17N2O3- 2 273.1245 -0.29
  311.1765 C19H23N2O2- 3 311.1765 0.13
  312.1609 C19H22NO3- 3 312.1605 1.29
  315.1351 C17H19N2O4- 3 315.135 0.32
  327.1536 C19H23N2OS- 3 327.1537 -0.09
  345.164 C19H25N2O2S- 3 345.1642 -0.69
  346.1493 C19H24NO3S- 4 346.1482 3
  355.1663 C20H23N2O4- 3 355.1663 -0.05
  359.1801 C20H27N2O2S- 1 359.1799 0.58
  371.1436 C20H23N2O3S- 1 371.1435 0.28
  389.1541 C20H25N2O4S- 1 389.1541 0.21
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  59.0138 37941.8 6
  74.991 424493.7 77
  132.0488 101108.5 18
  140.0717 139153.5 25
  156.0489 18536.1 3
  212.1081 19221.7 3
  214.0873 1166121.6 212
  225.1036 10274.7 1
  227.119 6423.2 1
  228.103 36663.2 6
  255.1148 13787.1 2
  256.0979 177103.2 32
  271.1087 58560.8 10
  272.0928 49841.4 9
  273.1244 26827.2 4
  311.1765 59068.3 10
  312.1609 18738.9 3
  315.1351 10938.2 1
  327.1536 89449 16
  345.164 24932 4
  346.1493 19438.5 3
  355.1663 352810.1 64
  359.1801 7125 1
  371.1436 78017.3 14
  389.1541 5480635.5 999
//

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