ACCESSION: MSBNK-LCSB-LU115302
RECORD_TITLE: Tomelukast; LC-ESI-QFT; MS2; CE: 30; 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 1153
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9252
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9248
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tomelukast
CH$NAME: 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H22N4O3
CH$EXACT_MASS: 318.1692
CH$SMILES: CCCC1=C(OCCCCC2=NN=NN2)C=CC(C(C)=O)=C1O
CH$IUPAC: InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
CH$LINK: CAS
88107-10-2
CH$LINK: CHEBI
75310
CH$LINK: KEGG
D02851
CH$LINK: PUBCHEM
CID:3969
CH$LINK: INCHIKEY
MWYHLEQJTQJHSS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3831
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 17.710 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10741562.67188
MS$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$SPLASH: splash10-004i-1910000000-5dfaf16b15293a4908e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.96
54.0339 C3H4N+ 1 54.0338 0.72
55.0291 C2H3N2+ 1 55.0291 0.35
55.0542 C4H7+ 1 55.0542 0.18
56.0494 C3H6N+ 1 56.0495 -0.72
57.0699 C4H9+ 1 57.0699 -0.27
67.0542 C5H7+ 1 67.0542 -0.66
68.0494 C4H6N+ 1 68.0495 -1.12
69.0447 C3H5N2+ 1 69.0447 -0.89
70.0652 C4H8N+ 1 70.0651 0.46
71.0605 C3H7N2+ 1 71.0604 2.38
80.0494 C5H6N+ 1 80.0495 -1.1
82.0651 C5H8N+ 1 82.0651 -0.4
97.0761 C5H9N2+ 1 97.076 0.38
98.0838 C5H10N2+ 1 98.0838 -0.38
99.0917 C5H11N2+ 1 99.0917 0.2
111.044 C6H7O2+ 2 111.0441 -0.13
123.044 C7H7O2+ 2 123.0441 -0.85
125.0822 C5H9N4+ 2 125.0822 0.26
137.0598 C8H9O2+ 2 137.0597 0.39
149.0601 C9H9O2+ 2 149.0597 2.95
151.0753 C9H11O2+ 2 151.0754 -0.27
153.0547 C8H9O3+ 2 153.0546 0.83
153.091 C9H13O2+ 2 153.091 0.27
161.0601 C10H9O2+ 2 161.0597 2.49
163.0755 C10H11O2+ 2 163.0754 0.91
165.0548 C9H9O3+ 2 165.0546 1.08
165.0911 C10H13O2+ 2 165.091 0.29
175.0755 C11H11O2+ 2 175.0754 0.96
177.0542 C10H9O3+ 2 177.0546 -2.42
177.0909 C11H13O2+ 2 177.091 -0.57
179.0703 C10H11O3+ 3 179.0703 0.12
179.1061 C11H15O2+ 2 179.1067 -3
189.0911 C12H13O2+ 2 189.091 0.33
190.0501 C10H8NO3+ 3 190.0499 1.06
190.0862 C11H12NO2+ 2 190.0863 -0.43
191.0702 C11H11O3+ 3 191.0703 -0.46
191.1067 C12H15O2+ 2 191.1067 0.38
193.086 C11H13O3+ 3 193.0859 0.47
195.1017 C11H15O3+ 3 195.1016 0.59
200.0705 C12H10NO2+ 2 200.0706 -0.63
204.0654 C11H10NO3+ 3 204.0655 -0.62
205.1222 C13H17O2+ 2 205.1223 -0.42
207.1017 C12H15O3+ 3 207.1016 0.78
207.1131 C11H15N2O2+ 1 207.1128 1.21
207.138 C13H19O2+ 2 207.138 0.44
214.0864 C13H12NO2+ 2 214.0863 0.9
215.1069 C14H15O2+ 2 215.1067 1.33
218.0816 C12H12NO3+ 3 218.0812 2.15
220.0969 C12H14NO3+ 3 220.0968 0.38
231.1021 C14H15O3+ 2 231.1016 2.13
231.1255 C14H17NO2+ 2 231.1254 0.39
232.0968 C13H14NO3+ 3 232.0968 -0.07
232.133 C14H18NO2+ 2 232.1332 -0.7
233.1172 C14H17O3+ 2 233.1172 0.01
249.1481 C15H21O3+ 2 249.1485 -1.6
274.1441 C16H20NO3+ 2 274.1438 1.24
277.1658 C14H21N4O2+ 2 277.1659 -0.31
291.1693 C16H23N2O3+ 1 291.1703 -3.43
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0386 6579.5 4
54.0339 3350.9 2
55.0291 110153.2 68
55.0542 63466.3 39
56.0494 6487.6 4
57.0699 10970.3 6
67.0542 9205.8 5
68.0494 11631.4 7
69.0447 14853.4 9
70.0652 4358.7 2
71.0605 2164.3 1
80.0494 17836.1 11
82.0651 9393.1 5
97.0761 90099.8 56
98.0838 2196.8 1
99.0917 7039.9 4
111.044 27920 17
123.044 23730.2 14
125.0822 1605311.8 999
137.0598 50541.7 31
149.0601 4665.8 2
151.0753 38398.3 23
153.0547 21854.6 13
153.091 134605.9 83
161.0601 3070.7 1
163.0755 3969.4 2
165.0548 35283.1 21
165.0911 96049 59
175.0755 17699.5 11
177.0542 2698.9 1
177.0909 23123.3 14
179.0703 46422.2 28
179.1061 4919.1 3
189.0911 45019.7 28
190.0501 15489.7 9
190.0862 6772.8 4
191.0702 8029.7 4
191.1067 17923.2 11
193.086 40698.5 25
195.1017 389420.9 242
200.0705 2926.2 1
204.0654 19684.2 12
205.1222 3959.1 2
207.1017 75897.4 47
207.1131 4851.3 3
207.138 91552.6 56
214.0864 9911.8 6
215.1069 5002.6 3
218.0816 12093.4 7
220.0969 31412.8 19
231.1021 7700.2 4
231.1255 6628.3 4
232.0968 18722.6 11
232.133 19075.3 11
233.1172 14228.1 8
249.1481 4471.5 2
274.1441 24869.2 15
277.1658 18936.7 11
291.1693 2632.9 1
//
