ACCESSION: MSBNK-LCSB-LU115303
RECORD_TITLE: Tomelukast; 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 1153
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9319
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9318
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.696 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8573267.5
MS$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$SPLASH: splash10-004i-2900000000-c212aba51cf69c0fcb14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.7
53.0387 C4H5+ 1 53.0386 1.77
54.0339 C3H4N+ 1 54.0338 1.43
55.0291 C2H3N2+ 1 55.0291 0.98
55.0543 C4H7+ 1 55.0542 0.81
56.0495 C3H6N+ 1 56.0495 0.85
57.0699 C4H9+ 1 57.0699 0.07
67.0543 C5H7+ 1 67.0542 0.8
68.0495 C4H6N+ 1 68.0495 -0.13
69.0447 C3H5N2+ 1 69.0447 -0.03
70.065 C4H8N+ 1 70.0651 -1.41
71.0602 C3H7N2+ 1 71.0604 -2.03
80.0495 C5H6N+ 1 80.0495 0.11
81.0574 C5H7N+ 1 81.0573 1.01
82.0526 C4H6N2+ 1 82.0525 0.43
82.0652 C5H8N+ 1 82.0651 0.59
91.0542 C7H7+ 1 91.0542 -0.11
95.0494 C6H7O+ 1 95.0491 2.23
97.0761 C5H9N2+ 1 97.076 0.65
98.084 C5H10N2+ 1 98.0838 1.83
99.0918 C5H11N2+ 1 99.0917 1.61
107.0492 C7H7O+ 2 107.0491 0.5
111.0441 C6H7O2+ 2 111.0441 0.71
121.0651 C8H9O+ 2 121.0648 2.16
123.0441 C7H7O2+ 2 123.0441 0.7
125.0823 C5H9N4+ 2 125.0822 0.82
131.0494 C9H7O+ 2 131.0491 1.98
132.0811 C9H10N+ 1 132.0808 2.29
133.0645 C9H9O+ 2 133.0648 -2.25
135.0443 C8H7O2+ 2 135.0441 2.06
137.0597 C8H9O2+ 2 137.0597 0.29
145.065 C10H9O+ 2 145.0648 1.38
147.0441 C9H7O2+ 2 147.0441 0.31
149.0599 C9H9O2+ 2 149.0597 1.47
151.0756 C9H11O2+ 2 151.0754 1.68
153.0547 C8H9O3+ 2 153.0546 0.65
153.0911 C9H13O2+ 2 153.091 0.5
161.0597 C10H9O2+ 2 161.0597 -0.09
161.0961 C11H13O+ 2 161.0961 -0.23
162.0551 C9H8NO2+ 2 162.055 0.8
163.0755 C10H11O2+ 2 163.0754 0.69
165.0548 C9H9O3+ 2 165.0546 0.95
165.091 C10H13O2+ 2 165.091 0.25
172.0395 C10H6NO2+ 2 172.0393 0.89
174.0551 C10H8NO2+ 2 174.055 0.82
175.0753 C11H11O2+ 2 175.0754 -0.14
177.0545 C10H9O3+ 2 177.0546 -0.83
177.0911 C11H13O2+ 2 177.091 0.58
179.0704 C10H11O3+ 3 179.0703 0.66
179.1065 C11H15O2+ 2 179.1067 -0.75
186.0551 C11H8NO2+ 2 186.055 0.8
189.0793 C11H11NO2+ 2 189.0784 4.8
189.0911 C12H13O2+ 2 189.091 0.75
190.0501 C10H8NO3+ 3 190.0499 1.23
190.0865 C11H12NO2+ 2 190.0863 1.35
191.0707 C11H11O3+ 3 191.0703 2.19
191.107 C12H15O2+ 2 191.1067 1.59
192.0782 C11H12O3+ 3 192.0781 0.38
193.0864 C11H13O3+ 3 193.0859 2.69
195.1018 C11H15O3+ 3 195.1016 0.99
200.0706 C12H10NO2+ 2 200.0706 -0.01
202.0865 C12H12NO2+ 2 202.0863 1.09
204.0657 C11H10NO3+ 3 204.0655 1.11
204.1021 C12H14NO2+ 2 204.1019 1.14
205.1226 C13H17O2+ 2 205.1223 1.3
207.1019 C12H15O3+ 3 207.1016 1.82
207.1379 C13H19O2+ 2 207.138 -0.21
214.0866 C13H12NO2+ 2 214.0863 1.71
215.1068 C14H15O2+ 2 215.1067 0.87
218.0814 C12H12NO3+ 3 218.0812 1
220.0969 C12H14NO3+ 3 220.0968 0.42
230.0812 C13H12NO3+ 3 230.0812 0.21
231.1017 C14H15O3+ 2 231.1016 0.36
231.1258 C14H17NO2+ 2 231.1254 1.72
232.0969 C13H14NO3+ 3 232.0968 0.33
232.1335 C14H18NO2+ 2 232.1332 1.48
274.144 C16H20NO3+ 2 274.1438 0.79
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0022 2968.8 3
53.0387 17355.7 19
54.0339 11758.1 12
55.0291 199291.4 219
55.0543 82511.2 90
56.0495 11187.6 12
57.0699 7387.5 8
67.0543 28650.7 31
68.0495 22913.6 25
69.0447 36656.6 40
70.065 10186.4 11
71.0602 2190.4 2
80.0495 37007.1 40
81.0574 5024.7 5
82.0526 7289.1 8
82.0652 36765.8 40
91.0542 3418.5 3
95.0494 2707.2 2
97.0761 73758.5 81
98.084 4385 4
99.0918 11568.4 12
107.0492 7151.2 7
111.0441 59471.2 65
121.0651 2236 2
123.0441 44647.6 49
125.0823 907640.4 999
131.0494 3427.2 3
132.0811 1897.2 2
133.0645 4443.6 4
135.0443 7892.5 8
137.0597 83769.4 92
145.065 3344.6 3
147.0441 30173 33
149.0599 24500.7 26
151.0756 18487.5 20
153.0547 25764.4 28
153.0911 58324 64
161.0597 26397.9 29
161.0961 1970.9 2
162.0551 6849.4 7
163.0755 12672.9 13
165.0548 49536.7 54
165.091 47088.9 51
172.0395 21989 24
174.0551 7445.9 8
175.0753 18691.9 20
177.0545 4449.6 4
177.0911 57154.7 62
179.0704 50018.8 55
179.1065 4421.7 4
186.0551 21022.4 23
189.0793 4343.3 4
189.0911 60339.4 66
190.0501 31589.1 34
190.0865 11541.9 12
191.0707 12701.2 13
191.107 15678 17
192.0782 4533 4
193.0864 9066.9 9
195.1018 129915.6 142
200.0706 9118 10
202.0865 7747.4 8
204.0657 29496.4 32
204.1021 2161.3 2
205.1226 2486.8 2
207.1019 12083.4 13
207.1379 5764.7 6
214.0866 16460.3 18
215.1068 5904.9 6
218.0814 3334.4 3
220.0969 35256.2 38
230.0812 2853.1 3
231.1017 4112 4
231.1258 4844.5 5
232.0969 5986.7 6
232.1335 6205.8 6
274.144 2906.9 3
//
