ACCESSION: MSBNK-LCSB-LU133855
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 75; 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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 13444496.93848
MS$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$SPLASH: splash10-0079-9300000000-ab5cac4d320b1371ae7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.4
58.0298 C2H4NO- 1 58.0298 0.15
59.0138 C2H3O2- 1 59.0139 -0.47
59.9913 CH2NS- 1 59.9913 -0.67
60.9754 CHOS- 1 60.9754 1.41
63.9624 O2S- 1 63.9624 -1.5
66.0349 C4H4N- 1 66.0349 -0.59
71.0251 C2H3N2O- 1 71.0251 -0.07
72.9754 C2HOS- 1 72.9754 0.07
73.9833 C2H2OS- 1 73.9832 1.97
74.991 C2H3OS- 1 74.991 0.16
80.0506 C5H6N- 1 80.0506 0.45
82.0662 C5H8N- 1 82.0662 -0.06
83.0502 C5H7O- 1 83.0502 -0.36
84.0455 C4H6NO- 1 84.0455 -0.05
85.0295 C4H5O2- 1 85.0295 -0.24
87.0274 C4H7S- 1 87.0274 0.25
87.9861 C2H2NOS- 1 87.9863 -1.27
87.9989 C3H4OS- 1 87.9988 0.6
88.9941 C2H3NOS- 1 88.9941 -0.05
90.0019 C2H4NOS- 1 90.0019 -0.06
96.0819 C6H10N- 2 96.0819 0.69
97.0044 C3HN2O2- 1 97.0044 0.63
97.0169 C4H3NO2- 1 97.0169 -0.19
98.0122 C3H2N2O2- 1 98.0122 0.16
98.0609 C5H8NO- 1 98.0611 -2.3
99.02 C3H3N2O2- 1 99.02 -0.01
99.9863 C3H2NOS- 1 99.9863 0.48
100.0769 C5H10NO- 1 100.0768 0.72
103.0224 C4H7OS- 1 103.0223 0.6
105.0711 C8H9- 2 105.071 0.73
111.0199 C4H3N2O2- 1 111.02 -1.3
112.0767 C6H10NO- 2 112.0768 -0.68
114.0383 C5H8NS- 1 114.0383 -0.15
115.0223 C5H7OS- 1 115.0223 -0.14
115.0552 C9H7- 2 115.0553 -1.02
116.0176 C4H6NOS- 1 116.0176 -0.01
116.0502 C8H6N- 2 116.0506 -3.38
126.9972 C4H3N2OS- 1 126.9972 0.34
129.0709 C10H9- 2 129.071 -0.27
130.0661 C9H8N- 2 130.0662 -0.69
132.0489 C5H10NOS- 1 132.0489 0.02
137.0718 C7H9N2O- 2 137.072 -1.63
139.0512 C6H7N2O2- 2 139.0513 -1.06
140.0717 C7H10NO2- 2 140.0717 -0.29
141.071 C11H9- 2 141.071 0.34
142.066 C10H8N- 2 142.0662 -1.34
143.0501 C10H7O- 2 143.0502 -1.06
145.0659 C10H9O- 2 145.0659 0.04
155.0866 C12H11- 2 155.0866 0.05
156.058 C11H8O- 2 156.0581 -0.46
156.0816 C11H10N- 2 156.0819 -1.77
157.0534 C10H7NO- 2 157.0533 0.55
157.0657 C11H9O- 2 157.0659 -1.31
158.061 C10H8NO- 2 158.0611 -0.68
159.0814 C11H11O- 2 159.0815 -1.06
160.077 C10H10NO- 2 160.0768 1.28
166.0662 C12H8N- 2 166.0662 -0.29
167.0868 C13H11- 2 167.0866 0.9
168.0821 C12H10N- 2 168.0819 1.57
170.0609 C11H8NO- 3 170.0611 -1.24
171.069 C11H9NO- 2 171.069 0.3
171.0813 C12H11O- 2 171.0815 -1.15
172.0769 C11H10NO- 2 172.0768 0.76
172.1131 C12H14N- 2 172.1132 -0.27
180.0581 C13H8O- 2 180.0581 0.15
180.0821 C13H10N- 2 180.0819 1.14
181.0534 C12H7NO- 2 181.0533 0.36
182.0611 C12H8NO- 3 182.0611 -0.21
182.0974 C13H12N- 3 182.0975 -0.6
183.0818 C13H11O- 2 183.0815 1.37
184.0767 C12H10NO- 3 184.0768 -0.34
184.1133 C13H14N- 2 184.1132 0.69
188.0478 C11H8O3- 3 188.0479 -0.67
192.0818 C14H10N- 3 192.0819 -0.33
194.0973 C14H12N- 3 194.0975 -1.16
195.0814 C14H11O- 2 195.0815 -0.48
196.0765 C13H10NO- 3 196.0768 -1.3
200.108 C13H14NO- 3 200.1081 -0.53
203.0588 C11H9NO3- 2 203.0588 0.2
212.1081 C14H14NO- 3 212.1081 0.15
227.1186 C14H15N2O- 3 227.119 -1.64
229.1346 C14H17N2O- 4 229.1346 -0.27
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
57.9757 2761.5 4
58.0298 5794.4 8
59.0138 63509.8 93
59.9913 13724.8 20
60.9754 3205.1 4
63.9624 3525.2 5
66.0349 5546.2 8
71.0251 20499.5 30
72.9754 30131.6 44
73.9833 4560.6 6
74.991 391727.2 576
80.0506 3343.6 4
82.0662 2920.2 4
83.0502 5841.4 8
84.0455 3462.4 5
85.0295 15143.9 22
87.0274 47086.9 69
87.9861 2464.8 3
87.9989 22994.8 33
88.9941 679115.2 999
90.0019 17687.1 26
96.0819 13009.4 19
97.0044 4899.4 7
97.0169 7864.3 11
98.0122 8868.6 13
98.0609 4048.5 5
99.02 13120.4 19
99.9863 5800.7 8
100.0769 2520.7 3
103.0224 8176.5 12
105.0711 3698.3 5
111.0199 6551.5 9
112.0767 28644.8 42
114.0383 11081.5 16
115.0223 27664.9 40
115.0552 4564.8 6
116.0176 5010.5 7
116.0502 2262.2 3
126.9972 20526.2 30
129.0709 3830.6 5
130.0661 4960.7 7
132.0489 81020.2 119
137.0718 9112.5 13
139.0512 4259 6
140.0717 73463.1 108
141.071 15599.3 22
142.066 15191.7 22
143.0501 10384.8 15
145.0659 13164 19
155.0866 2940.7 4
156.058 2944.7 4
156.0816 7956.4 11
157.0534 9325.3 13
157.0657 24726.5 36
158.061 28798.5 42
159.0814 3906.7 5
160.077 4860.2 7
166.0662 5758.4 8
167.0868 2987.8 4
168.0821 2761.6 4
170.0609 2647.7 3
171.069 32727.4 48
171.0813 2951 4
172.0769 13738.1 20
172.1131 6859.9 10
180.0581 2303.6 3
180.0821 2600.7 3
181.0534 5686 8
182.0611 2558.7 3
182.0974 9625 14
183.0818 5633.2 8
184.0767 5401.2 7
184.1133 8110.3 11
188.0478 5037.8 7
192.0818 4697.6 6
194.0973 9220.8 13
195.0814 7589.5 11
196.0765 3991.3 5
200.108 2799.7 4
203.0588 62064.9 91
212.1081 39559.9 58
227.1186 8499.8 12
229.1346 14610.5 21
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