ACCESSION: MSBNK-LCSB-LU133856
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 90; 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 4207
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4205
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13036975.11621
MS$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$SPLASH: splash10-0079-9200000000-56ba57ef9c1190db0d83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.37
57.9756 CNS- 1 57.9757 -1.52
58.0297 C2H4NO- 1 58.0298 -1.62
59.0138 C2H3O2- 1 59.0139 -0.41
59.9913 CH2NS- 1 59.9913 -0.67
60.9754 CHOS- 1 60.9754 0.29
63.9624 O2S- 1 63.9624 -0.96
66.035 C4H4N- 1 66.0349 0.79
70.9836 C2HNS- 1 70.9835 0.73
71.0251 C2H3N2O- 1 71.0251 0.68
72.9754 C2HOS- 1 72.9754 0.69
73.9833 C2H2OS- 1 73.9832 1.04
74.991 C2H3OS- 1 74.991 0.26
83.0503 C5H7O- 1 83.0502 0.37
84.0458 C4H6NO- 1 84.0455 3.22
85.0294 C4H5O2- 1 85.0295 -1.05
87.0274 C4H7S- 1 87.0274 0.25
87.9989 C3H4OS- 1 87.9988 0.51
88.9941 C2H3NOS- 1 88.9941 0.12
90.0021 C2H4NOS- 1 90.0019 1.72
96.082 C6H10N- 2 96.0819 1.17
97.0044 C3HN2O2- 1 97.0044 0.71
97.0169 C4H3NO2- 1 97.0169 -0.42
98.0123 C3H2N2O2- 1 98.0122 0.93
98.0614 C5H8NO- 1 98.0611 2.37
99.02 C3H3N2O2- 1 99.02 -0.24
99.9863 C3H2NOS- 1 99.9863 0.1
103.0222 C4H7OS- 1 103.0223 -0.8
111.0199 C4H3N2O2- 1 111.02 -0.61
112.0768 C6H10NO- 2 112.0768 0.41
115.0223 C5H7OS- 1 115.0223 -0.27
115.0553 C9H7- 2 115.0553 -0.09
116.0175 C4H6NOS- 1 116.0176 -0.08
116.0505 C8H6N- 2 116.0506 -0.36
126.9972 C4H3N2OS- 1 126.9972 0.22
129.0708 C10H9- 2 129.071 -1.33
130.0663 C9H8N- 2 130.0662 0.84
132.0486 C5H10NOS- 1 132.0489 -1.71
137.072 C7H9N2O- 2 137.072 -0.18
139.051 C6H7N2O2- 2 139.0513 -2.27
140.0719 C7H10NO2- 2 140.0717 1.13
141.071 C11H9- 2 141.071 0.23
142.0662 C10H8N- 2 142.0662 -0.38
143.0503 C10H7O- 2 143.0502 0.75
145.066 C10H9O- 2 145.0659 0.46
156.0822 C11H10N- 2 156.0819 2.04
157.053 C10H7NO- 3 157.0533 -2.17
157.0657 C11H9O- 2 157.0659 -1.21
158.0611 C10H8NO- 2 158.0611 -0.3
166.0663 C12H8N- 2 166.0662 0.35
168.0822 C12H10N- 2 168.0819 1.75
171.069 C11H9NO- 2 171.069 0.21
172.0766 C11H10NO- 3 172.0768 -1.19
180.0579 C13H8O- 2 180.0581 -1.03
180.082 C13H10N- 2 180.0819 0.63
181.0532 C12H7NO- 3 181.0533 -0.65
182.0612 C12H8NO- 2 182.0611 0.54
182.0974 C13H12N- 3 182.0975 -0.76
183.0816 C13H11O- 2 183.0815 0.54
184.0771 C12H10NO- 2 184.0768 1.48
192.0821 C14H10N- 3 192.0819 0.95
194.0966 C14H12N- 4 194.0975 -4.54
196.0767 C13H10NO- 3 196.0768 -0.68
201.0378 C12H9OS- 1 201.038 -0.84
203.0591 C11H9NO3- 2 203.0588 1.41
212.1084 C14H14NO- 4 212.1081 1.52
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
57.0346 2496.8 5
57.9756 3451 7
58.0297 3028.6 6
59.0138 50202.1 102
59.9913 15323.1 31
60.9754 6049.4 12
63.9624 4186.2 8
66.035 4108.4 8
70.9836 2710.7 5
71.0251 15828.8 32
72.9754 31801.6 65
73.9833 3641.5 7
74.991 304538.6 623
83.0503 7710.8 15
84.0458 2340.7 4
85.0294 7095.4 14
87.0274 21763.1 44
87.9989 18596.6 38
88.9941 487739.4 999
90.0021 10966.9 22
96.082 9249.6 18
97.0044 4964 10
97.0169 2806.6 5
98.0123 4307.2 8
98.0614 1818.4 3
99.02 7372.1 15
99.9863 8177.9 16
103.0222 3043 6
111.0199 5241.9 10
112.0768 4254 8
115.0223 7207.1 14
115.0553 4717.6 9
116.0175 2251.8 4
116.0505 2621.3 5
126.9972 14684.6 30
129.0708 3501.2 7
130.0663 3406.9 6
132.0486 12761.2 26
137.072 6475.1 13
139.051 3180.7 6
140.0719 9093.9 18
141.071 8384.9 17
142.0662 14575.5 29
143.0503 15453.8 31
145.066 6431.1 13
156.0822 3905 7
157.053 6263.3 12
157.0657 16923.5 34
158.0611 22566.6 46
166.0663 6255.7 12
168.0822 2591.6 5
171.069 6643.3 13
172.0766 11897.9 24
180.0579 3914.6 8
180.082 2924.3 5
181.0532 2182.5 4
182.0612 2929 5
182.0974 3834.4 7
183.0816 4237.9 8
184.0771 4629.2 9
192.0821 2155.5 4
194.0966 1993.7 4
196.0767 3023 6
201.0378 3151.9 6
203.0591 7725.9 15
212.1084 3637.9 7
//
