ACCESSION: MSBNK-LCSB-LU133853
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 4224
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4221
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.862 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13015658.5127
MS$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$SPLASH: splash10-01x3-3970000000-7cd61f7034b366bb8e58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0299 C2H4NO- 1 58.0298 0.61
59.0138 C2H3O2- 1 59.0139 -0.21
59.9914 CH2NS- 1 59.9913 0.85
69.0095 C2HN2O- 1 69.0094 1.1
71.0251 C2H3N2O- 1 71.0251 0.68
72.9754 C2HOS- 1 72.9754 1.11
74.991 C2H3OS- 1 74.991 0.46
80.0505 C5H6N- 1 80.0506 -0.31
82.0663 C5H8N- 1 82.0662 0.97
83.0502 C5H7O- 1 83.0502 -0.27
85.0295 C4H5O2- 1 85.0295 0.48
87.0275 C4H7S- 1 87.0274 0.69
87.9989 C3H4OS- 1 87.9988 0.95
88.9941 C2H3NOS- 1 88.9941 0.46
90.0019 C2H4NOS- 1 90.0019 0.2
96.0819 C6H10N- 2 96.0819 0.29
97.0043 C3HN2O2- 1 97.0044 -0.47
97.0169 C4H3NO2- 1 97.0169 -0.74
98.0123 C3H2N2O2- 1 98.0122 1.01
98.0611 C5H8NO- 1 98.0611 0.04
99.0201 C3H3N2O2- 1 99.02 0.99
99.0817 C6H11O- 1 99.0815 1.46
100.0769 C5H10NO- 1 100.0768 0.8
101.0609 C5H9O2- 1 101.0608 1
102.035 C7H4N- 2 102.0349 0.68
103.0223 C4H7OS- 1 103.0223 0.23
112.0768 C6H10NO- 2 112.0768 0.48
114.0383 C5H8NS- 1 114.0383 -0.08
115.0223 C5H7OS- 1 115.0223 -0.14
116.0541 C5H10NS- 1 116.0539 1.75
117.038 C5H9OS- 1 117.038 0.45
119.0503 C8H7O- 2 119.0502 0.24
126.9972 C4H3N2OS- 1 126.9972 0.58
131.0377 C8H5NO- 2 131.0377 0.45
131.0538 C6H11OS- 1 131.0536 1.72
132.0489 C5H10NOS- 1 132.0489 0.02
133.0326 C5H9O2S- 1 133.0329 -2.09
137.0718 C7H9N2O- 2 137.072 -1.52
139.0515 C6H7N2O2- 2 139.0513 1.46
140.0717 C7H10NO2- 2 140.0717 0.15
141.0709 C11H9- 2 141.071 -0.53
142.0661 C10H8N- 2 142.0662 -0.7
143.0503 C10H7O- 2 143.0502 0.64
144.045 C9H6NO- 2 144.0455 -3.14
145.0077 C4H5N2O2S- 2 145.0077 -0.38
145.0656 C10H9O- 2 145.0659 -1.75
146.0614 C9H8NO- 2 146.0611 1.96
154.0663 C11H8N- 2 154.0662 0.54
155.0866 C12H11- 2 155.0866 -0.44
156.0489 C7H10NOS- 1 156.0489 0.15
156.0579 C11H8O- 2 156.0581 -0.85
156.0819 C11H10N- 2 156.0819 -0.01
157.0659 C11H9O- 2 157.0659 0.05
157.1024 C12H13- 2 157.1023 0.58
158.0611 C10H8NO- 2 158.0611 -0.49
160.0763 C10H10NO- 3 160.0768 -3.2
166.0662 C12H8N- 2 166.0662 -0.29
168.082 C12H10N- 2 168.0819 0.66
169.1024 C13H13- 2 169.1023 0.65
171.069 C11H9NO- 2 171.069 0.48
171.0814 C12H11O- 2 171.0815 -1.06
172.0769 C11H10NO- 2 172.0768 0.76
172.113 C12H14N- 3 172.1132 -1.24
174.1289 C12H16N- 2 174.1288 0.29
181.0526 C12H7NO- 3 181.0533 -3.86
182.0612 C12H8NO- 2 182.0611 0.46
182.0973 C13H12N- 3 182.0975 -1.18
183.0693 C6H15O4S- 2 183.0697 -1.88
183.0818 C13H11O- 2 183.0815 1.21
184.0767 C12H10NO- 3 184.0768 -0.42
184.1131 C13H14N- 3 184.1132 -0.22
185.0974 C13H13O- 2 185.0972 1.23
192.0818 C14H10N- 3 192.0819 -0.56
194.0975 C14H12N- 3 194.0975 0.02
195.0815 C14H11O- 2 195.0815 -0.24
199.1243 C13H15N2- 3 199.1241 1.03
201.0379 C12H9OS- 1 201.038 -0.23
202.1238 C13H16NO- 3 202.1237 0.26
203.059 C11H9NO3- 2 203.0588 0.88
209.1087 C14H13N2- 3 209.1084 1.11
210.0924 C14H12NO- 3 210.0924 -0.09
211.124 C14H15N2- 3 211.1241 -0.39
212.1081 C14H14NO- 3 212.1081 0.23
214.0874 C13H12NO2- 3 214.0874 0.08
222.0924 C15H12NO- 3 222.0924 -0.29
225.1035 C14H13N2O- 4 225.1033 0.77
227.1191 C14H15N2O- 4 227.119 0.31
228.1031 C14H14NO2- 4 228.103 0.61
229.1346 C14H17N2O- 4 229.1346 -0.2
230.1186 C14H16NO2- 4 230.1187 -0.04
237.1025 C15H13N2O- 3 237.1033 -3.62
240.1031 C15H14NO2- 4 240.103 0.6
255.1142 C15H15N2O2- 5 255.1139 1.26
256.0979 C15H14NO3- 3 256.0979 0.1
257.1302 C9H23NO5S- 5 257.1302 -0.17
266.1552 C18H20NO- 4 266.155 0.55
267.1867 C18H23N2- 3 267.1867 0.25
268.1706 C18H22NO- 3 268.1707 -0.23
271.109 C15H15N2O3- 3 271.1088 0.82
273.1246 C15H17N2O3- 3 273.1245 0.5
283.1085 C16H15N2O3- 2 283.1088 -0.95
284.0994 C16H16N2OS- 3 284.0989 1.9
294.1494 C19H20NO2- 4 294.15 -1.84
302.1092 C16H18N2O2S- 4 302.1094 -0.95
311.176 C19H23N2O2- 4 311.1765 -1.73
312.1595 C19H22NO3- 4 312.1605 -3.21
327.1539 C19H23N2OS- 3 327.1537 0.84
328.0887 C17H16N2O3S- 3 328.0887 -0.07
345.1648 C19H25N2O2S- 3 345.1642 1.7
355.1661 C20H23N2O4- 3 355.1663 -0.57
371.1432 C20H23N2O3S- 1 371.1435 -0.87
389.1525 C20H25N2O4S- 1 389.1541 -4.11
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
58.0299 6920.3 5
59.0138 74649 61
59.9914 4304.5 3
69.0095 2947.8 2
71.0251 24672 20
72.9754 9479.3 7
74.991 441573.1 362
80.0505 3437.8 2
82.0663 4712.4 3
83.0502 4389.1 3
85.0295 14440.1 11
87.0275 43788.2 35
87.9989 16184.5 13
88.9941 358314.1 293
90.0019 27642.3 22
96.0819 5986.1 4
97.0043 3596.6 2
97.0169 3352.4 2
98.0123 5527.1 4
98.0611 10286.4 8
99.0201 19048.3 15
99.0817 5625.7 4
100.0769 18445.9 15
101.0609 5647 4
102.035 7859.1 6
103.0223 8681.1 7
112.0768 38250.5 31
114.0383 45563.9 37
115.0223 112467.5 92
116.0541 2902.5 2
117.038 12355.1 10
119.0503 6816.4 5
126.9972 28886.1 23
131.0377 30866.2 25
131.0538 27037.5 22
132.0489 1217587.2 999
133.0326 3386.7 2
137.0718 5618 4
139.0515 2853.4 2
140.0717 693891.4 569
141.0709 16189.2 13
142.0661 20665.5 16
143.0503 5865.1 4
144.045 4620.9 3
145.0077 7187.7 5
145.0656 11892.4 9
146.0614 5648.3 4
154.0663 3985.1 3
155.0866 2876.2 2
156.0489 12532.9 10
156.0579 4539 3
156.0819 30609 25
157.0659 7827.9 6
157.1024 7821.3 6
158.0611 17258.8 14
160.0763 4517.3 3
166.0662 13997.8 11
168.082 49852.9 40
169.1024 10412.9 8
171.069 36777 30
171.0814 4200.6 3
172.0769 7534 6
172.113 7464.2 6
174.1289 4400.1 3
181.0526 5355.9 4
182.0612 8940.4 7
182.0973 10520.5 8
183.0693 2580.1 2
183.0818 6679.8 5
184.0767 11522.4 9
184.1131 47269.2 38
185.0974 3995.8 3
192.0818 5569 4
194.0975 27467.3 22
195.0815 13151.5 10
199.1243 6908.6 5
201.0379 3672.4 3
202.1238 4208.7 3
203.059 53216.7 43
209.1087 8145 6
210.0924 17369.7 14
211.124 13955 11
212.1081 817851.3 671
214.0874 209772.9 172
222.0924 8078.4 6
225.1035 12440.6 10
227.1191 118350.8 97
228.1031 90766.9 74
229.1346 212396.4 174
230.1186 8501.4 6
237.1025 2943.8 2
240.1031 13791.4 11
255.1142 22546.4 18
256.0979 24627.8 20
257.1302 5450.2 4
266.1552 3725.8 3
267.1867 4362 3
268.1706 47027.9 38
271.109 19565.9 16
273.1246 444144.1 364
283.1085 10608.1 8
284.0994 5102.1 4
294.1494 5408.9 4
302.1092 13261.8 10
311.176 13332.4 10
312.1595 4443.7 3
327.1539 10558.5 8
328.0887 4378.8 3
345.1648 7462.4 6
355.1661 3868.8 3
371.1432 5219.8 4
389.1525 4219.7 3
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