ACCESSION: MSBNK-LCSB-LU133805
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 8784
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8782
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.899 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10660170
MS$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$SPLASH: splash10-053r-2910000000-9e41efc6488719d19fe5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.38
53.0386 C4H5+ 1 53.0386 -0.03
54.0337 C3H4N+ 1 54.0338 -2.35
55.0542 C4H7+ 1 55.0542 0.18
56.0495 C3H6N+ 1 56.0495 0.06
57.0698 C4H9+ 1 57.0699 -1.15
61.0107 C2H5S+ 1 61.0106 0.31
68.0494 C4H6N+ 1 68.0495 -0.58
70.0651 C4H8N+ 1 70.0651 -0.96
74.0235 C2H4NO2+ 1 74.0237 -2.18
80.0494 C5H6N+ 1 80.0495 -1.03
82.065 C5H8N+ 1 82.0651 -0.99
89.0419 C4H9S+ 1 89.0419 -0.46
91.0542 C7H7+ 1 91.0542 -0.25
103.0541 C8H7+ 2 103.0542 -0.77
105.0699 C8H9+ 2 105.0699 0.56
114.055 C5H8NO2+ 1 114.055 0.7
115.0542 C9H7+ 2 115.0542 -0.65
116.0495 C8H6N+ 2 116.0495 0.46
116.0621 C9H8+ 2 116.0621 0.18
117.0574 C8H7N+ 2 117.0573 0.43
117.0698 C9H9+ 2 117.0699 -0.44
128.0621 C10H8+ 2 128.0621 0.19
128.0702 C6H10NO2+ 2 128.0706 -3.33
129.0699 C10H9+ 2 129.0699 -0.14
130.0651 C9H8N+ 2 130.0651 0.14
131.0527 C6H11OS+ 1 131.0525 1.49
131.0856 C10H11+ 2 131.0855 0.25
132.0808 C9H10N+ 2 132.0808 -0.17
133.0649 C9H9O+ 2 133.0648 1.05
141.0699 C11H9+ 2 141.0699 -0.01
142.0652 C10H8N+ 2 142.0651 0.79
142.0779 C11H10+ 2 142.0777 1.3
143.073 C10H9N+ 2 143.073 0.27
143.0854 C11H11+ 2 143.0855 -0.82
144.0808 C10H10N+ 2 144.0808 0.39
145.0647 C10H9O+ 2 145.0648 -0.39
145.0886 C10H11N+ 2 145.0886 0.2
146.0964 C10H12N+ 2 146.0964 0.01
152.062 C12H8+ 2 152.0621 -0.61
153.0701 C12H9+ 2 153.0699 1.41
154.0653 C11H8N+ 2 154.0651 1.14
154.0776 C12H10+ 2 154.0777 -0.95
155.0731 C11H9N+ 2 155.073 0.76
155.0854 C12H11+ 2 155.0855 -0.73
156.0808 C11H10N+ 2 156.0808 0.39
157.0647 C11H9O+ 2 157.0648 -0.34
157.0884 C11H11N+ 2 157.0886 -1.44
157.1012 C12H13+ 2 157.1012 0
158.0965 C11H12N+ 2 158.0964 0.23
159.0806 C11H11O+ 2 159.0804 0.96
160.0756 C10H10NO+ 2 160.0757 -0.63
165.0701 C13H9+ 2 165.0699 1.06
166.0774 C13H10+ 2 166.0777 -1.68
167.0855 C13H11+ 2 167.0855 -0.29
168.0808 C12H10N+ 2 168.0808 0.2
169.065 C12H9O+ 2 169.0648 0.97
169.0887 C12H11N+ 2 169.0886 0.31
169.1011 C13H13+ 2 169.1012 -0.61
170.0965 C12H12N+ 2 170.0964 0.14
171.1045 C12H13N+ 2 171.1043 1.41
172.112 C12H14N+ 3 172.1121 -0.72
174.0915 C11H12NO+ 2 174.0913 0.77
180.0808 C13H10N+ 3 180.0808 0.1
181.0882 C13H11N+ 3 181.0886 -2.33
182.0965 C13H12N+ 2 182.0964 0.3
183.1042 C13H13N+ 3 183.1043 -0.1
184.1121 C13H14N+ 3 184.1121 0
185.1198 C13H15N+ 3 185.1199 -0.31
186.1277 C13H16N+ 3 186.1277 -0.29
188.0709 C11H10NO2+ 2 188.0706 1.55
189.0785 C11H11NO2+ 3 189.0784 0.51
194.0966 C14H12N+ 3 194.0964 0.82
200.1072 C13H14NO+ 3 200.107 0.9
201.1385 C13H17N2+ 3 201.1386 -0.62
202.0864 C12H12NO2+ 3 202.0863 0.91
202.1226 C13H16NO+ 3 202.1226 -0.11
210.0915 C14H12NO+ 3 210.0913 0.82
212.1068 C14H14NO+ 3 212.107 -0.93
216.0839 C13H14NS+ 4 216.0841 -1.06
216.1019 C13H14NO2+ 3 216.1019 0.08
228.1018 C14H14NO2+ 3 228.1019 -0.28
230.1176 C14H16NO2+ 4 230.1176 0.04
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
53.0021 2322.3 1
53.0386 17659.6 14
54.0337 3390.2 2
55.0542 385578.5 324
56.0495 184541.3 155
57.0698 3616.3 3
61.0107 3835 3
68.0494 31863.7 26
70.0651 11895.8 10
74.0235 16016.3 13
80.0494 21907.3 18
82.065 36010.6 30
89.0419 1012076.9 851
91.0542 59405.5 50
103.0541 12209.8 10
105.0699 14646.7 12
114.055 9563.7 8
115.0542 66280.5 55
116.0495 3786.2 3
116.0621 8116.7 6
117.0574 5619.7 4
117.0698 53952.4 45
128.0621 55209.6 46
128.0702 12981.4 10
129.0699 162517.8 136
130.0651 139854.6 117
131.0527 45431.6 38
131.0856 192343.8 161
132.0808 33798.1 28
133.0649 5353.1 4
141.0699 579673.3 487
142.0652 18041.2 15
142.0779 7389.5 6
143.073 145242.8 122
143.0854 35575 29
144.0808 38331.4 32
145.0647 3332.5 2
145.0886 11749.8 9
146.0964 115551.1 97
152.062 32333.3 27
153.0701 8369.6 7
154.0653 7469.4 6
154.0776 9534.2 8
155.0731 10193.6 8
155.0854 23564.1 19
156.0808 568572.3 478
157.0647 7048.3 5
157.0884 7791 6
157.1012 9030.6 7
158.0965 648221.8 545
159.0806 5664.4 4
160.0756 19069.1 16
165.0701 36512.5 30
166.0774 15656.7 13
167.0855 186487.7 156
168.0808 72011.5 60
169.065 3963 3
169.0887 43763 36
169.1011 30446.6 25
170.0965 113888.9 95
171.1045 17363 14
172.112 9382 7
174.0915 3209.4 2
180.0808 50377.4 42
181.0882 4929.1 4
182.0965 939055.2 790
183.1042 52828.6 44
184.1121 1186905.8 999
185.1198 35117.1 29
186.1277 64235.8 54
188.0709 3650 3
189.0785 13668.8 11
194.0966 28992.8 24
200.1072 9647.9 8
201.1385 7965.5 6
202.0864 10944.4 9
202.1226 114568 96
210.0915 3445.3 2
212.1068 24176.6 20
216.0839 4522.3 3
216.1019 27799.5 23
228.1018 463297.9 389
230.1176 225975.1 190
//
