ACCESSION: MSBNK-LCSB-LU133802
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 30; 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 8809
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8804
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 10840034.8125
MS$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$SPLASH: splash10-001i-0869000000-cb2a2ad1ce476e194dfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.87
56.0495 C3H6N+ 1 56.0495 1.15
89.0419 C4H9S+ 1 89.0419 -0.71
91.0546 C7H7+ 1 91.0542 3.94
114.0552 C5H8NO2+ 1 114.055 2.38
128.0705 C6H10NO2+ 2 128.0706 -0.59
129.07 C10H9+ 2 129.0699 1.16
131.0525 C6H11OS+ 1 131.0525 -0.02
134.0635 C5H12NOS+ 1 134.0634 0.29
141.0696 C11H9+ 2 141.0699 -1.95
143.0861 C11H11+ 2 143.0855 3.98
146.0965 C10H12N+ 2 146.0964 0.43
158.0963 C11H12N+ 2 158.0964 -0.83
159.0474 C7H11O2S+ 1 159.0474 -0.23
167.0856 C13H11+ 2 167.0855 0.35
169.1011 C13H13+ 2 169.1012 -0.7
170.0964 C12H12N+ 2 170.0964 -0.31
182.0962 C13H12N+ 3 182.0964 -1.21
184.112 C13H14N+ 3 184.1121 -0.17
186.1277 C13H16N+ 3 186.1277 0.04
194.0966 C14H12N+ 3 194.0964 0.67
196.1122 C14H14N+ 3 196.1121 0.55
197.0958 C14H13O+ 2 197.0961 -1.57
200.1068 C13H14NO+ 3 200.107 -0.77
201.1386 C13H17N2+ 3 201.1386 -0.02
202.123 C13H16NO+ 4 202.1226 1.7
211.1231 C14H15N2+ 3 211.123 0.45
212.1068 C14H14NO+ 3 212.107 -0.93
216.1018 C13H14NO2+ 3 216.1019 -0.62
228.1017 C14H14NO2+ 3 228.1019 -1.02
229.1335 C14H17N2O+ 4 229.1335 -0.21
230.1175 C14H16NO2+ 3 230.1176 -0.42
232.1332 C14H18NO2+ 4 232.1332 0.16
240.102 C15H14NO2+ 4 240.1019 0.34
247.1441 C14H19N2O2+ 4 247.1441 0.01
255.1127 C15H15N2O2+ 4 255.1128 -0.24
257.1281 C15H17N2O2+ 4 257.1285 -1.33
258.1123 C15H16NO3+ 3 258.1125 -0.63
271.1438 C16H19N2O2+ 4 271.1441 -1.23
275.1389 C15H19N2O3+ 2 275.139 -0.55
299.1384 C17H19N2O3+ 2 299.139 -1.93
301.1734 C18H25N2S+ 4 301.1733 0.4
311.1751 C19H23N2O2+ 4 311.1754 -1.06
317.168 C18H25N2OS+ 3 317.1682 -0.57
327.1522 C19H23N2OS+ 3 327.1526 -1
345.163 C19H25N2O2S+ 3 345.1631 -0.39
357.1816 C20H25N2O4+ 2 357.1809 1.96
359.1785 C20H27N2O2S+ 2 359.1788 -0.67
363.1741 C19H27N2O3S+ 2 363.1737 1.24
373.1579 C20H25N2O3S+ 1 373.158 -0.43
387.1735 C21H27N2O3S+ 1 387.1737 -0.55
391.1684 C20H27N2O4S+ 1 391.1686 -0.42
415.1685 C22H27N2O4S+ 1 415.1686 -0.36
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.0543 7624.9 4
56.0495 7325.2 4
89.0419 267117.4 152
91.0546 2727.5 1
114.0552 3944.9 2
128.0705 24757.7 14
129.07 3566 2
131.0525 1176508.4 671
134.0635 4292.6 2
141.0696 6100 3
143.0861 3923 2
146.0965 11467.7 6
158.0963 19078.8 10
159.0474 304713.3 174
167.0856 13011.4 7
169.1011 57078.1 32
170.0964 17905.1 10
182.0962 7260.1 4
184.112 1749134.5 999
186.1277 38270.8 21
194.0966 5569.3 3
196.1122 2762.5 1
197.0958 4104.8 2
200.1068 4259.3 2
201.1386 208826.9 119
202.123 8589 4
211.1231 3884.5 2
212.1068 20963.4 11
216.1018 71882.9 41
228.1017 55566.6 31
229.1335 524188.9 299
230.1175 1215685 694
232.1332 14661.3 8
240.102 33804.7 19
247.1441 64778.3 36
255.1127 7615.7 4
257.1281 41645.8 23
258.1123 15784.3 9
271.1438 37888.4 21
275.1389 300545 171
299.1384 18501.2 10
301.1734 8416.3 4
311.1751 124637.1 71
317.168 301640.5 172
327.1522 24812.5 14
345.163 1736491.4 991
357.1816 14186.8 8
359.1785 385417.8 220
363.1741 9713.5 5
373.1579 506861.4 289
387.1735 611318.9 349
391.1684 50623.2 28
415.1685 117416.5 67
//
