ACCESSION: MSBNK-LCSB-LU133804
RECORD_TITLE: Ilepatril; LC-ESI-QFT; MS2; CE: 60; 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 8787
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8785
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8533283.625
MS$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$SPLASH: splash10-001i-2920000000-8774bfe826708adda8aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.25
55.0542 C4H7+ 1 55.0542 -0.1
56.0495 C3H6N+ 1 56.0495 -0.21
57.0699 C4H9+ 1 57.0699 -0.28
61.0108 C2H5S+ 1 61.0106 2.68
68.0494 C4H6N+ 1 68.0495 -0.8
70.065 C4H8N+ 1 70.0651 -1.61
74.0236 C2H4NO2+ 1 74.0237 -0.12
80.0495 C5H6N+ 1 80.0495 -0.07
82.0651 C5H8N+ 1 82.0651 -0.16
89.0419 C4H9S+ 1 89.0419 -0.2
91.0542 C7H7+ 1 91.0542 -0.33
99.0262 C5H7S+ 1 99.0263 -1.02
103.0542 C8H7+ 2 103.0542 -0.62
105.0698 C8H9+ 2 105.0699 -0.75
114.0549 C5H8NO2+ 1 114.055 -0.17
115.0541 C9H7+ 2 115.0542 -1.38
117.0699 C9H9+ 2 117.0699 -0.18
128.0623 C10H8+ 2 128.0621 1.62
128.0705 C6H10NO2+ 2 128.0706 -1.07
129.0698 C10H9+ 2 129.0699 -0.38
130.0651 C9H8N+ 2 130.0651 -0.1
131.0525 C6H11OS+ 1 131.0525 0.21
131.0855 C10H11+ 2 131.0855 0.14
132.0807 C9H10N+ 2 132.0808 -0.28
134.0635 C5H12NOS+ 1 134.0634 0.52
141.0698 C11H9+ 2 141.0699 -0.22
142.0648 C10H8N+ 2 142.0651 -2.01
143.0729 C10H9N+ 2 143.073 -0.05
143.0855 C11H11+ 2 143.0855 -0.39
144.0807 C10H10N+ 2 144.0808 -0.46
146.0964 C10H12N+ 2 146.0964 -0.1
152.0619 C12H8+ 2 152.0621 -1.11
153.0702 C12H9+ 2 153.0699 2.31
155.0852 C12H11+ 2 155.0855 -1.91
156.0808 C11H10N+ 2 156.0808 0
157.0652 C11H9O+ 2 157.0648 2.87
157.0886 C11H11N+ 2 157.0886 0.02
157.1012 C12H13+ 2 157.1012 0.39
158.0964 C11H12N+ 2 158.0964 -0.06
159.081 C11H11O+ 2 159.0804 3.26
160.0754 C10H10NO+ 2 160.0757 -1.68
165.0702 C13H9+ 2 165.0699 1.99
167.0855 C13H11+ 2 167.0855 -0.29
168.0807 C12H10N+ 2 168.0808 -0.52
169.0887 C12H11N+ 2 169.0886 0.31
169.1011 C13H13+ 2 169.1012 -0.43
170.0964 C12H12N+ 2 170.0964 -0.13
172.1116 C12H14N+ 3 172.1121 -3.02
180.081 C13H10N+ 2 180.0808 1.29
182.0965 C13H12N+ 2 182.0964 0.38
183.1037 C13H13N+ 3 183.1043 -2.85
184.1121 C13H14N+ 3 184.1121 -0.08
185.1199 C13H15N+ 3 185.1199 -0.23
186.1277 C13H16N+ 3 186.1277 -0.13
189.0783 C11H11NO2+ 3 189.0784 -0.78
194.0966 C14H12N+ 3 194.0964 0.9
200.107 C13H14NO+ 3 200.107 -0.09
201.1387 C13H17N2+ 3 201.1386 0.36
202.1226 C13H16NO+ 3 202.1226 0.04
210.0912 C14H12NO+ 3 210.0913 -0.63
211.1227 C14H15N2+ 3 211.123 -1.35
212.1069 C14H14NO+ 3 212.107 -0.57
216.0838 C13H14NS+ 4 216.0841 -1.7
216.1018 C13H14NO2+ 3 216.1019 -0.48
227.1181 C14H15N2O+ 4 227.1179 0.94
228.1019 C14H14NO2+ 4 228.1019 -0.15
229.1333 C14H17N2O+ 3 229.1335 -1.01
230.1175 C14H16NO2+ 4 230.1176 -0.09
240.1021 C15H14NO2+ 4 240.1019 0.66
247.1438 C14H19N2O2+ 4 247.1441 -1.04
301.1725 C18H25N2S+ 4 301.1733 -2.54
317.1686 C18H25N2OS+ 3 317.1682 1.16
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0385 7324.6 2
55.0542 196906.7 74
56.0495 191368.6 71
57.0699 11610.1 4
61.0108 3160 1
68.0494 21557.5 8
70.065 12652.8 4
74.0236 12976.5 4
80.0495 7376.8 2
82.0651 22182.4 8
89.0419 1408395.1 529
91.0542 17558.3 6
99.0262 3166.6 1
103.0542 3249.2 1
105.0698 11323.3 4
114.0549 13155.1 4
115.0541 20322.5 7
117.0699 32413.2 12
128.0623 13187.7 4
128.0705 27848.4 10
129.0698 69993.7 26
130.0651 51121.9 19
131.0525 313962.8 118
131.0855 93216.6 35
132.0807 25861.8 9
134.0635 4033.5 1
141.0698 402353.7 151
142.0648 3936.3 1
143.0729 32760 12
143.0855 40284.7 15
144.0807 21546.3 8
146.0964 156749 58
152.0619 7713.1 2
153.0702 5012 1
155.0852 13777 5
156.0808 276524.8 104
157.0652 3223.5 1
157.0886 4714.9 1
157.1012 14157 5
158.0964 616131.4 231
159.081 3242.8 1
160.0754 7387.4 2
165.0702 10240.3 3
167.0855 199236.3 74
168.0807 14995.3 5
169.0887 16223.9 6
169.1011 73739.2 27
170.0964 91875.1 34
172.1116 8753.8 3
180.081 9601.6 3
182.0965 650995.8 244
183.1037 13408.9 5
184.1121 2655817.5 999
185.1199 20065.4 7
186.1277 149816.1 56
189.0783 7745.5 2
194.0966 36798.4 13
200.107 23931.8 9
201.1387 56986.2 21
202.1226 200346.8 75
210.0912 7091.3 2
211.1227 11838.2 4
212.1069 62975.2 23
216.0838 5488.9 2
216.1018 76588.4 28
227.1181 5915.2 2
228.1019 502692.3 189
229.1333 40661.9 15
230.1175 886587.6 333
240.1021 5078.1 1
247.1438 19120 7
301.1725 3200.9 1
317.1686 6528.3 2
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