ACCESSION: MSBNK-LCSB-LU133852
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 4238
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4236
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.862 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 17432895.68555
MS$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$SPLASH: splash10-03di-1592000000-7dde35c852e0056b2778
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -1.03
59.0139 C2H3O2- 1 59.0139 0.04
71.025 C2H3N2O- 1 71.0251 -1.04
72.9752 C2HOS- 1 72.9754 -1.61
74.991 C2H3OS- 1 74.991 0.26
87.0274 C4H7S- 1 87.0274 0.43
88.9941 C2H3NOS- 1 88.9941 0.21
90.002 C2H4NOS- 1 90.0019 0.62
99.0202 C3H3N2O2- 1 99.02 1.84
100.0768 C5H10NO- 1 100.0768 0.41
101.0607 C5H9O2- 1 101.0608 -1.04
102.0349 C7H4N- 2 102.0349 0.23
112.0767 C6H10NO- 2 112.0768 -0.68
114.0383 C5H8NS- 1 114.0383 -0.15
115.0223 C5H7OS- 1 115.0223 -0.14
116.0501 C8H6N- 2 116.0506 -3.97
116.0543 C5H10NS- 1 116.0539 2.81
117.038 C5H9OS- 1 117.038 -0.07
119.0502 C8H7O- 2 119.0502 -0.34
126.9973 C4H3N2OS- 1 126.9972 1.42
131.0376 C8H5NO- 2 131.0377 -0.25
131.0536 C6H11OS- 1 131.0536 -0.03
132.0488 C5H10NOS- 1 132.0489 -0.1
133.033 C5H9O2S- 1 133.0329 1
140.0717 C7H10NO2- 2 140.0717 -0.07
141.0713 C11H9- 2 141.071 2.07
142.0661 C10H8N- 2 142.0662 -0.91
144.0455 C9H6NO- 2 144.0455 0.36
146.0611 C9H8NO- 2 146.0611 -0.24
154.0664 C11H8N- 2 154.0662 1.34
156.0489 C7H10NOS- 1 156.0489 0.35
156.0818 C11H10N- 2 156.0819 -0.4
166.0663 C12H8N- 2 166.0662 0.17
168.0819 C12H10N- 2 168.0819 0.02
182.0612 C12H8NO- 2 182.0611 0.46
183.0693 C6H15O4S- 2 183.0697 -1.72
184.0767 C12H10NO- 3 184.0768 -0.59
184.1133 C13H14N- 2 184.1132 0.77
194.0971 C14H12N- 3 194.0975 -1.94
200.1077 C13H14NO- 3 200.1081 -1.75
209.1087 C14H13N2- 4 209.1084 1.26
210.0926 C14H12NO- 3 210.0924 0.78
211.1244 C14H15N2- 4 211.1241 1.56
212.1081 C14H14NO- 3 212.1081 0.15
214.0873 C13H12NO2- 3 214.0874 -0.07
225.1035 C14H13N2O- 4 225.1033 0.71
227.119 C14H15N2O- 4 227.119 -0.02
228.103 C14H14NO2- 4 228.103 0.08
229.1346 C14H17N2O- 4 229.1346 -0.2
230.1188 C14H16NO2- 4 230.1187 0.43
237.1029 C15H13N2O- 3 237.1033 -1.82
240.1029 C15H14NO2- 4 240.103 -0.29
255.1137 C15H15N2O2- 4 255.1139 -0.95
256.098 C15H14NO3- 3 256.0979 0.21
257.1306 C9H23NO5S- 5 257.1302 1.49
267.1871 C18H23N2- 3 267.1867 1.51
268.1707 C18H22NO- 3 268.1707 -0.01
271.109 C15H15N2O3- 3 271.1088 0.6
272.0931 C15H14NO4- 3 272.0928 1.13
273.1246 C15H17N2O3- 3 273.1245 0.38
283.1085 C16H15N2O3- 2 283.1088 -1.05
284.098 C16H16N2OS- 3 284.0989 -3.15
294.15 C19H20NO2- 4 294.15 0.13
302.1091 C16H18N2O2S- 4 302.1094 -1.26
311.1766 C19H23N2O2- 3 311.1765 0.43
312.1606 C19H22NO3- 3 312.1605 0.41
315.1352 C17H19N2O4- 3 315.135 0.51
327.1535 C19H23N2OS- 3 327.1537 -0.56
328.0879 C17H16N2O3S- 3 328.0887 -2.49
345.1642 C19H25N2O2S- 3 345.1642 -0.07
346.1481 C19H24NO3S- 3 346.1482 -0.53
355.1663 C20H23N2O4- 3 355.1663 0.04
359.1795 C20H27N2O2S- 1 359.1799 -0.95
371.1435 C20H23N2O3S- 1 371.1435 -0.05
389.1542 C20H25N2O4S- 1 389.1541 0.44
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
58.0298 2776.7 1
59.0139 75773.2 34
71.025 3618.3 1
72.9752 2537.5 1
74.991 504477.5 226
87.0274 13507.8 6
88.9941 62402 28
90.002 9754 4
99.0202 4524.4 2
100.0768 12945.8 5
101.0607 6870.5 3
102.0349 13966.8 6
112.0767 4074.5 1
114.0383 20181.2 9
115.0223 53957.3 24
116.0501 4316.5 1
116.0543 4847.8 2
117.038 29830.4 13
119.0502 6912.8 3
126.9973 4142.6 1
131.0376 53891 24
131.0536 29263.9 13
132.0488 1376332.5 618
133.033 4996 2
140.0717 865541.4 388
141.0713 4311.2 1
142.0661 20658.7 9
144.0455 2563.5 1
146.0611 10875 4
154.0664 10696.8 4
156.0489 23845.4 10
156.0818 36702.6 16
166.0663 10028.1 4
168.0819 71772.2 32
182.0612 21718.3 9
183.0693 6607.1 2
184.0767 10167.3 4
184.1133 7406.6 3
194.0971 6017.1 2
200.1077 4366.9 1
209.1087 5932 2
210.0926 14151.7 6
211.1244 4952.5 2
212.1081 598786.8 269
214.0873 2223449.8 999
225.1035 27408.9 12
227.119 81614.8 36
228.103 256367.9 115
229.1346 46846.2 21
230.1188 7534.7 3
237.1029 3137.5 1
240.1029 17694.1 7
255.1137 34566.5 15
256.098 390000.6 175
257.1306 7130.1 3
267.1871 7454.8 3
268.1707 121293 54
271.109 108235 48
272.0931 47351.6 21
273.1246 804756.6 361
283.1085 8236.6 3
284.098 4146.4 1
294.15 9461.2 4
302.1091 11966.4 5
311.1766 128814.5 57
312.1606 96041.4 43
315.1352 7956.7 3
327.1535 48282.6 21
328.0879 4786.1 2
345.1642 99276.5 44
346.1481 34728.6 15
355.1663 143502.8 64
359.1795 4092.1 1
371.1435 59960.5 26
389.1542 661192.6 297
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