ACCESSION: MSBNK-LCSB-LU133803
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 45; 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 8812
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8809
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 11834008
MS$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$SPLASH: splash10-001i-1940000000-8857b603a22244e9cc15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.25
56.0495 C3H6N+ 1 56.0495 0.2
57.0698 C4H9+ 1 57.0699 -0.88
68.0494 C4H6N+ 1 68.0495 -0.69
70.0651 C4H8N+ 1 70.0651 -0.74
74.0236 C2H4NO2+ 1 74.0237 -0.74
82.0651 C5H8N+ 1 82.0651 -0.53
89.0419 C4H9S+ 1 89.0419 -0.03
91.0541 C7H7+ 1 91.0542 -1.59
99.0261 C5H7S+ 1 99.0263 -1.56
105.0698 C8H9+ 2 105.0699 -0.31
114.055 C5H8NO2+ 1 114.055 0.24
115.0542 C9H7+ 2 115.0542 -0.59
117.0697 C9H9+ 2 117.0699 -1.29
128.0704 C6H10NO2+ 2 128.0706 -1.67
129.0699 C10H9+ 2 129.0699 0.09
131.0525 C6H11OS+ 1 131.0525 0.21
132.0808 C9H10N+ 2 132.0808 0.07
134.0633 C5H12NOS+ 1 134.0634 -0.85
141.0699 C11H9+ 2 141.0699 -0.11
143.0853 C11H11+ 2 143.0855 -1.57
144.0808 C10H10N+ 2 144.0808 0.5
146.0965 C10H12N+ 2 146.0964 0.32
156.0808 C11H10N+ 2 156.0808 0.09
157.1013 C12H13+ 2 157.1012 0.87
158.0964 C11H12N+ 2 158.0964 0.13
159.0474 C7H11O2S+ 1 159.0474 -0.04
167.0855 C13H11+ 2 167.0855 -0.2
169.1013 C13H13+ 2 169.1012 0.47
170.0963 C12H12N+ 2 170.0964 -0.49
182.0966 C13H12N+ 2 182.0964 0.72
184.1121 C13H14N+ 3 184.1121 0.17
185.1193 C13H15N+ 4 185.1199 -3.11
186.1278 C13H16N+ 3 186.1277 0.2
194.0966 C14H12N+ 3 194.0964 0.82
197.0959 C14H13O+ 2 197.0961 -0.8
200.1072 C13H14NO+ 3 200.107 0.9
201.1387 C13H17N2+ 3 201.1386 0.44
202.1226 C13H16NO+ 3 202.1226 0.04
210.0914 C14H12NO+ 3 210.0913 0.31
211.1229 C14H15N2+ 3 211.123 -0.41
212.1069 C14H14NO+ 3 212.107 -0.36
216.1018 C13H14NO2+ 3 216.1019 -0.34
227.1182 C14H15N2O+ 4 227.1179 1.21
228.1019 C14H14NO2+ 4 228.1019 0.05
229.1336 C14H17N2O+ 4 229.1335 0.39
230.1176 C14H16NO2+ 4 230.1176 0.04
232.1329 C14H18NO2+ 3 232.1332 -1.16
240.1017 C15H14NO2+ 4 240.1019 -0.8
247.1444 C14H19N2O2+ 4 247.1441 1.06
255.1118 C15H15N2O2+ 3 255.1128 -3.89
257.1281 C15H17N2O2+ 4 257.1285 -1.45
271.1441 C16H19N2O2+ 5 271.1441 0.12
275.1392 C15H19N2O3+ 3 275.139 0.67
301.173 C18H25N2S+ 4 301.1733 -1.12
311.1752 C19H23N2O2+ 4 311.1754 -0.57
317.1682 C18H25N2OS+ 3 317.1682 -0.18
327.1541 C19H23N2OS+ 2 327.1526 4.78
345.1631 C19H25N2O2S+ 3 345.1631 0.05
359.1794 C20H27N2O2S+ 2 359.1788 1.79
363.173 C19H27N2O3S+ 2 363.1737 -2.03
373.1586 C20H25N2O3S+ 1 373.158 1.61
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0542 55949.4 15
56.0495 93045.5 25
57.0698 4365.2 1
68.0494 6765.5 1
70.0651 8264.4 2
74.0236 4382 1
82.0651 7267.7 1
89.0419 1094870.2 297
91.0541 4219.8 1
99.0261 4083.2 1
105.0698 4264.1 1
114.055 14911.5 4
115.0542 6671.2 1
117.0697 15633.6 4
128.0704 34967.7 9
129.0699 15501.5 4
131.0525 954941.9 259
132.0808 11017.1 2
134.0633 11095.7 3
141.0699 125553.3 34
143.0853 22279.2 6
144.0808 7519 2
146.0965 97605.8 26
156.0808 44766.8 12
157.1013 6285.2 1
158.0964 239970.5 65
159.0474 48363.7 13
167.0855 93647.9 25
169.1013 103173.5 27
170.0963 56974.9 15
182.0966 159136.7 43
184.1121 3682053.5 999
185.1193 6024.9 1
186.1278 141503.8 38
194.0966 21745.7 5
197.0959 3959.1 1
200.1072 17226 4
201.1387 223911.4 60
202.1226 116721.6 31
210.0914 7810.7 2
211.1229 9932.5 2
212.1069 50907.9 13
216.1018 104122.6 28
227.1182 29274.5 7
228.1019 220673.5 59
229.1336 362154 98
230.1176 1739159.5 471
232.1329 7634.1 2
240.1017 15889.3 4
247.1444 76148 20
255.1118 3721.1 1
257.1281 7217 1
271.1441 6188.4 1
275.1392 29335.2 7
301.173 12732.8 3
311.1752 23769.1 6
317.1682 172724 46
327.1541 6214.9 1
345.1631 181634.7 49
359.1794 16144.1 4
363.173 3942.2 1
373.1586 6274.6 1
//
