ACCESSION: MSBNK-LCSB-LU133854
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 60; 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 4229
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4226
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 13923752.12891
MS$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$SPLASH: splash10-0080-9840000000-05e52e2d8b2922269d9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.77
57.9757 CNS- 1 57.9757 0.45
58.0299 C2H4NO- 1 58.0298 0.48
59.0138 C2H3O2- 1 59.0139 -0.54
59.9913 CH2NS- 1 59.9913 0.03
66.0349 C4H4N- 1 66.0349 -0.36
69.0092 C2HN2O- 1 69.0094 -3.21
70.9835 C2HNS- 1 70.9835 0.08
71.0251 C2H3N2O- 1 71.0251 0.79
72.9754 C2HOS- 1 72.9754 0.59
74.991 C2H3OS- 1 74.991 0.36
82.0662 C5H8N- 1 82.0662 -0.24
83.0503 C5H7O- 1 83.0502 0.46
84.0456 C4H6NO- 1 84.0455 0.95
85.0295 C4H5O2- 1 85.0295 -0.6
87.0274 C4H7S- 1 87.0274 0.51
87.9862 C2H2NOS- 1 87.9863 -0.58
87.9988 C3H4OS- 1 87.9988 -0.01
88.9941 C2H3NOS- 1 88.9941 0.21
90.0019 C2H4NOS- 1 90.0019 0.2
96.082 C6H10N- 2 96.0819 1.4
97.0044 C3HN2O2- 1 97.0044 0.08
97.0169 C4H3NO2- 1 97.0169 -0.34
98.0123 C3H2N2O2- 1 98.0122 1.48
98.0611 C5H8NO- 1 98.0611 -0.12
99.0201 C3H3N2O2- 1 99.02 0.68
99.0815 C6H11O- 1 99.0815 -0.47
100.0769 C5H10NO- 1 100.0768 1.25
101.0609 C5H9O2- 1 101.0608 0.62
103.0223 C4H7OS- 1 103.0223 0.38
105.071 C8H9- 2 105.071 -0.14
111.0199 C4H3N2O2- 1 111.02 -1.3
112.0768 C6H10NO- 2 112.0768 0.14
114.0383 C5H8NS- 1 114.0383 -0.15
115.0223 C5H7OS- 1 115.0223 0
116.0174 C4H6NOS- 1 116.0176 -1
126.9972 C4H3N2OS- 1 126.9972 0.4
130.0662 C9H8N- 2 130.0662 0.02
131.0374 C8H5NO- 2 131.0377 -2.34
131.0535 C6H11OS- 1 131.0536 -0.49
132.0489 C5H10NOS- 1 132.0489 0.02
137.072 C7H9N2O- 2 137.072 -0.18
139.0514 C6H7N2O2- 2 139.0513 0.59
140.0717 C7H10NO2- 2 140.0717 0.15
141.0709 C11H9- 2 141.071 -0.31
142.0662 C10H8N- 2 142.0662 -0.38
143.0504 C10H7O- 2 143.0502 0.96
145.0076 C4H5N2O2S- 2 145.0077 -1.12
145.0661 C10H9O- 2 145.0659 1.41
155.0864 C12H11- 2 155.0866 -1.33
156.0489 C7H10NOS- 1 156.0489 0.15
156.0581 C11H8O- 2 156.0581 -0.07
156.0817 C11H10N- 2 156.0819 -1.38
157.053 C10H7NO- 2 157.0533 -1.97
157.0657 C11H9O- 2 157.0659 -1.41
157.1022 C12H13- 2 157.1023 -0.68
158.0612 C10H8NO- 2 158.0611 0.09
159.0814 C11H11O- 2 159.0815 -1.06
160.0766 C10H10NO- 2 160.0768 -1.01
166.0665 C12H8N- 2 166.0662 1.55
167.0868 C13H11- 2 167.0866 0.9
168.0818 C12H10N- 2 168.0819 -0.34
169.1024 C13H13- 2 169.1023 0.65
170.061 C11H8NO- 2 170.0611 -0.7
171.069 C11H9NO- 2 171.069 0.3
172.0767 C11H10NO- 2 172.0768 -0.31
172.1133 C12H14N- 2 172.1132 0.62
174.1285 C12H16N- 3 174.1288 -1.9
181.0533 C12H7NO- 3 181.0533 0.19
182.0611 C12H8NO- 3 182.0611 -0.46
182.0975 C13H12N- 3 182.0975 -0.18
183.0813 C13H11O- 2 183.0815 -1.38
184.0768 C12H10NO- 3 184.0768 0.16
184.1131 C13H14N- 3 184.1132 -0.22
185.0972 C13H13O- 2 185.0972 -0.17
188.0481 C11H8O3- 3 188.0479 1.19
192.0819 C14H10N- 3 192.0819 0.23
194.0975 C14H12N- 3 194.0975 -0.21
195.0819 C14H11O- 2 195.0815 2.02
199.1243 C13H15N2- 3 199.1241 1.03
200.1081 C13H14NO- 3 200.1081 -0.15
201.038 C12H9OS- 1 201.038 0.07
202.1233 C13H16NO- 3 202.1237 -2.24
203.0588 C11H9NO3- 2 203.0588 0.13
209.108 C14H13N2- 3 209.1084 -1.95
210.0922 C14H12NO- 3 210.0924 -1.03
211.1244 C14H15N2- 4 211.1241 1.49
212.1081 C14H14NO- 3 212.1081 0.23
214.0873 C13H12NO2- 3 214.0874 -0.28
222.0927 C15H12NO- 4 222.0924 1.02
225.1037 C14H13N2O- 4 225.1033 1.52
227.119 C14H15N2O- 4 227.119 -0.02
228.1029 C14H14NO2- 3 228.103 -0.39
229.1346 C14H17N2O- 4 229.1346 -0.2
255.1143 C9H21NO5S- 5 255.1146 -1.21
266.1541 C18H20NO- 3 266.155 -3.69
268.1708 C18H22NO- 3 268.1707 0.33
273.1248 C15H17N2O3- 3 273.1245 1.28
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
57.0345 2355.9 3
57.9757 4769.9 6
58.0299 6872.2 9
59.0138 78861.6 107
59.9913 8518.3 11
66.0349 5454.9 7
69.0092 3162 4
70.9835 5062.8 6
71.0251 32063.9 43
72.9754 20211.3 27
74.991 452265.9 618
82.0662 3523.6 4
83.0503 6941.3 9
84.0456 6593.8 9
85.0295 26449.9 36
87.0274 57947.6 79
87.9862 4666.3 6
87.9988 29773.2 40
88.9941 731054.2 999
90.0019 35744.6 48
96.082 13336.6 18
97.0044 8063.8 11
97.0169 8357.6 11
98.0123 9560.3 13
98.0611 10245.5 14
99.0201 23329.7 31
99.0815 2977.7 4
100.0769 15669.7 21
101.0609 3629.5 4
103.0223 14608.5 19
105.071 4233.5 5
111.0199 4124.8 5
112.0768 63202.1 86
114.0383 30305.1 41
115.0223 80292.7 109
116.0174 3347.7 4
126.9972 34397.9 47
130.0662 3669.5 5
131.0374 2695.2 3
131.0535 10198.3 13
132.0489 450459.5 615
137.072 15051 20
139.0514 3540.1 4
140.0717 316442.1 432
141.0709 27175.3 37
142.0662 14548.8 19
143.0504 10943.3 14
145.0076 3469.2 4
145.0661 16605.3 22
155.0864 3808.9 5
156.0489 3505.8 4
156.0581 11615 15
156.0817 14059.2 19
157.053 4385.8 5
157.0657 22879.6 31
157.1022 4333.2 5
158.0612 33653.3 45
159.0814 3988.5 5
160.0766 8068 11
166.0665 11837.6 16
167.0868 6531.9 8
168.0818 8590.2 11
169.1024 14203.6 19
170.061 3943.5 5
171.069 97281.1 132
172.0767 14139.2 19
172.1133 20995.5 28
174.1285 3089.5 4
181.0533 9816.6 13
182.0611 4168.9 5
182.0975 15411.3 21
183.0813 7782.4 10
184.0768 10988.3 15
184.1131 34699.6 47
185.0972 4914.8 6
188.0481 6193 8
192.0819 7105.6 9
194.0975 24142 32
195.0819 13930 19
199.1243 7565.3 10
200.1081 11982.4 16
201.038 5610.5 7
202.1233 3852.7 5
203.0588 149788.7 204
209.108 3013.6 4
210.0922 12803.3 17
211.1244 10165.4 13
212.1081 333673.7 455
214.0873 7858.2 10
222.0927 3755.4 5
225.1037 4022.3 5
227.119 61328.2 83
228.1029 9777.8 13
229.1346 122808.8 167
255.1143 3832.2 5
266.1541 2396.5 3
268.1708 5002.2 6
273.1248 39592.8 54
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