ACCESSION: MSBNK-LCSB-LU133806
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 8771
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8768
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.899 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 10466085.25
MS$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$SPLASH: splash10-0a5c-2900000000-895b816ed0f12c20022e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.35
53.0386 C4H5+ 1 53.0386 0.26
54.0338 C3H4N+ 1 54.0338 -0.09
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.06
57.0698 C4H9+ 1 57.0699 -1.28
61.0107 C2H5S+ 1 61.0106 0.99
68.0495 C4H6N+ 1 68.0495 -0.02
70.0285 C3H4NO+ 1 70.0287 -2.8
70.065 C4H8N+ 1 70.0651 -1.39
74.0236 C2H4NO2+ 1 74.0237 -0.32
80.0495 C5H6N+ 1 80.0495 -0.26
82.0651 C5H8N+ 1 82.0651 0.12
89.042 C4H9S+ 1 89.0419 0.06
91.0542 C7H7+ 1 91.0542 0
103.0542 C8H7+ 2 103.0542 0.05
105.0699 C8H9+ 2 105.0699 0.48
114.0549 C5H8NO2+ 1 114.055 -0.77
115.0542 C9H7+ 2 115.0542 0.08
116.0495 C8H6N+ 2 116.0495 0.4
116.062 C9H8+ 2 116.0621 -0.22
117.0574 C8H7N+ 2 117.0573 0.56
117.0699 C9H9+ 2 117.0699 0.08
128.062 C10H8+ 2 128.0621 -0.17
128.0707 C6H10NO2+ 2 128.0706 0.72
129.0699 C10H9+ 2 129.0699 -0.14
130.0652 C9H8N+ 2 130.0651 0.37
131.0855 C10H11+ 2 131.0855 0.02
132.0808 C9H10N+ 2 132.0808 -0.05
133.0646 C9H9O+ 2 133.0648 -1.25
141.0699 C11H9+ 2 141.0699 -0.11
142.0652 C10H8N+ 2 142.0651 0.57
142.0776 C11H10+ 2 142.0777 -0.74
143.073 C10H9N+ 2 143.073 0.16
143.0855 C11H11+ 2 143.0855 -0.39
144.0808 C10H10N+ 2 144.0808 -0.03
145.0647 C10H9O+ 2 145.0648 -0.5
145.0889 C10H11N+ 2 145.0886 2.3
146.0964 C10H12N+ 2 146.0964 -0.3
152.0622 C12H8+ 2 152.0621 0.7
153.0699 C12H9+ 2 153.0699 -0.08
154.065 C11H8N+ 2 154.0651 -0.94
154.0776 C12H10+ 2 154.0777 -0.76
155.073 C11H9N+ 2 155.073 0.47
155.0852 C12H11+ 2 155.0855 -1.91
156.0808 C11H10N+ 2 156.0808 0.29
157.0647 C11H9O+ 2 157.0648 -0.43
157.0888 C11H11N+ 2 157.0886 1.47
157.1013 C12H13+ 2 157.1012 0.58
158.0964 C11H12N+ 2 158.0964 0.13
159.0807 C11H11O+ 2 159.0804 1.44
160.0756 C10H10NO+ 2 160.0757 -0.35
165.0699 C13H9+ 2 165.0699 0.41
166.0778 C13H10+ 2 166.0777 0.34
167.0854 C13H11+ 2 167.0855 -0.56
168.0808 C12H10N+ 2 168.0808 0.02
169.0645 C12H9O+ 2 169.0648 -1.46
169.0886 C12H11N+ 2 169.0886 -0.14
169.1013 C13H13+ 2 169.1012 1.01
170.0964 C12H12N+ 2 170.0964 0.05
171.1043 C12H13N+ 2 171.1043 0.51
172.1121 C12H14N+ 2 172.1121 -0.01
174.0912 C11H12NO+ 3 174.0913 -1.07
180.0808 C13H10N+ 3 180.0808 0.1
181.0884 C13H11N+ 3 181.0886 -1.15
182.0965 C13H12N+ 2 182.0964 0.3
183.1043 C13H13N+ 2 183.1043 0.4
184.1121 C13H14N+ 3 184.1121 0.08
185.1198 C13H15N+ 3 185.1199 -0.56
186.1276 C13H16N+ 3 186.1277 -0.62
188.0702 C11H10NO2+ 3 188.0706 -2.35
189.0781 C11H11NO2+ 3 189.0784 -1.59
200.1069 C13H14NO+ 3 200.107 -0.32
202.0861 C12H12NO2+ 3 202.0863 -0.52
202.1225 C13H16NO+ 3 202.1226 -0.49
210.0907 C14H12NO+ 3 210.0913 -2.89
212.1071 C14H14NO+ 3 212.107 0.36
216.102 C13H14NO2+ 3 216.1019 0.58
228.1019 C14H14NO2+ 4 228.1019 0.05
230.1176 C14H16NO2+ 4 230.1176 0.37
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
53.0023 3621.6 4
53.0386 39516.2 47
54.0338 9855.9 11
55.0542 653503.2 788
56.0495 187783.4 226
57.0698 5862.1 7
61.0107 6380.1 7
68.0495 42960.6 51
70.0285 2469.4 2
70.065 14214.7 17
74.0236 13009.6 15
80.0495 27196.9 32
82.0651 34586.5 41
89.042 658023.9 793
91.0542 154679.7 186
103.0542 44943.5 54
105.0699 34545.2 41
114.0549 4706.8 5
115.0542 242452.1 292
116.0495 23544.9 28
116.062 29210.3 35
117.0574 24844.9 29
117.0699 81493.4 98
128.062 119830.7 144
128.0707 7409.5 8
129.0699 250931 302
130.0652 252233.9 304
131.0855 226759.3 273
132.0808 36940.1 44
133.0646 6600.6 7
141.0699 709327.6 855
142.0652 34360.8 41
142.0776 12860.5 15
143.073 337973.5 407
143.0855 23500.6 28
144.0808 69793.9 84
145.0647 13422.8 16
145.0889 13187.4 15
146.0964 82135.1 99
152.0622 76168.2 91
153.0699 20683.5 24
154.065 24736.3 29
154.0776 15558.8 18
155.073 22132.2 26
155.0852 21188.6 25
156.0808 790985.3 954
157.0647 6212.3 7
157.0888 12744.3 15
157.1013 6201.9 7
158.0964 511399.1 616
159.0807 4153.3 5
160.0756 26034.5 31
165.0699 74243.6 89
166.0778 24136.4 29
167.0854 113201.4 136
168.0808 208766 251
169.0645 5113.5 6
169.0886 69717.8 84
169.1013 6917.8 8
170.0964 122106 147
171.1043 10422.5 12
172.1121 6795.3 8
174.0912 5339.4 6
180.0808 122780.8 148
181.0884 11730.9 14
182.0965 828252 999
183.1043 71668.1 86
184.1121 534963.9 645
185.1198 23414.3 28
186.1276 20439.1 24
188.0702 6284.7 7
189.0781 8119.4 9
200.1069 8423.8 10
202.0861 4872.9 5
202.1225 24209 29
210.0907 4137.4 4
212.1071 5304.6 6
216.102 4584.9 5
228.1019 228831.5 276
230.1176 30251.6 36
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