ACCESSION: MSBNK-LCSB-LU115304
RECORD_TITLE: Tomelukast; 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 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 9299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9298
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.696 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8055986
MS$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$SPLASH: splash10-056r-5900000000-4a0c1d1c175cc54122fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.26
54.0339 C3H4N+ 1 54.0338 0.87
55.0291 C2H3N2+ 1 55.0291 0.91
55.0543 C4H7+ 1 55.0542 0.88
56.0496 C3H6N+ 1 56.0495 1.4
57.0574 C3H7N+ 1 57.0573 0.99
57.0698 C4H9+ 1 57.0699 -0.6
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 0.23
68.0495 C4H6N+ 1 68.0495 0.1
69.0447 C3H5N2+ 1 69.0447 0.08
70.065 C4H8N+ 1 70.0651 -1.3
79.0543 C6H7+ 1 79.0542 0.79
80.0495 C5H6N+ 1 80.0495 0.2
81.0573 C5H7N+ 1 81.0573 -0.12
81.0698 C6H9+ 1 81.0699 -0.53
82.0526 C4H6N2+ 1 82.0525 1.09
82.0652 C5H8N+ 1 82.0651 0.77
91.0543 C7H7+ 1 91.0542 0.81
93.0336 C6H5O+ 1 93.0335 1.41
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 2 95.0491 0.38
97.0761 C5H9N2+ 1 97.076 0.72
99.0917 C5H11N2+ 1 99.0917 0
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.7
105.07 C8H9+ 1 105.0699 1.21
107.0492 C7H7O+ 2 107.0491 0.57
109.0649 C7H9O+ 2 109.0648 0.91
111.0442 C6H7O2+ 2 111.0441 0.91
115.0543 C9H7+ 1 115.0542 0.59
116.0495 C8H6N+ 1 116.0495 0.59
117.0698 C9H9+ 1 117.0699 -0.58
119.0493 C8H7O+ 2 119.0491 1.05
119.0854 C9H11+ 1 119.0855 -0.82
121.0649 C8H9O+ 2 121.0648 1.09
123.0441 C7H7O2+ 2 123.0441 0.33
125.0823 C5H9N4+ 2 125.0822 0.94
128.0621 C10H8+ 1 128.0621 0.58
129.07 C10H9+ 1 129.0699 0.6
130.0652 C9H8N+ 1 130.0651 0.75
131.0493 C9H7O+ 2 131.0491 0.93
131.0855 C10H11+ 1 131.0855 -0.18
132.0444 C8H6NO+ 2 132.0444 0.27
132.0801 C9H10N+ 1 132.0808 -4.88
133.0648 C9H9O+ 2 133.0648 -0.07
135.0441 C8H7O2+ 2 135.0441 0.6
137.0599 C8H9O2+ 2 137.0597 1.07
141.07 C11H9+ 1 141.0699 0.54
144.0444 C9H6NO+ 2 144.0444 0.12
145.0647 C10H9O+ 2 145.0648 -0.62
146.0603 C9H8NO+ 2 146.06 2.03
147.0442 C9H7O2+ 2 147.0441 0.73
148.0389 C8H6NO2+ 2 148.0393 -2.54
149.0598 C9H9O2+ 2 149.0597 0.96
150.0675 C9H10O2+ 2 150.0675 -0.05
151.0754 C9H11O2+ 2 151.0754 0.17
153.0545 C8H9O3+ 2 153.0546 -0.54
153.091 C9H13O2+ 2 153.091 0.2
156.0443 C10H6NO+ 2 156.0444 -0.79
158.0603 C10H8NO+ 2 158.06 1.47
159.0441 C10H7O2+ 2 159.0441 0.55
159.0551 C9H7N2O+ 1 159.0553 -1.29
160.0518 C10H8O2+ 2 160.0519 -0.48
161.0598 C10H9O2+ 2 161.0597 0.77
161.0965 C11H13O+ 2 161.0961 2.23
162.055 C9H8NO2+ 2 162.055 0.51
163.0757 C10H11O2+ 2 163.0754 1.91
165.0548 C9H9O3+ 2 165.0546 0.86
165.0911 C10H13O2+ 2 165.091 0.35
172.0394 C10H6NO2+ 2 172.0393 0.44
174.055 C10H8NO2+ 2 174.055 0.03
174.0678 C11H10O2+ 2 174.0675 1.33
175.0757 C11H11O2+ 2 175.0754 1.69
177.0548 C10H9O3+ 3 177.0546 1.15
177.0911 C11H13O2+ 2 177.091 0.76
179.0704 C10H11O3+ 3 179.0703 0.91
184.0397 C11H6NO2+ 2 184.0393 2.01
186.0551 C11H8NO2+ 2 186.055 0.97
188.0706 C11H10NO2+ 2 188.0706 -0.06
189.0783 C11H11NO2+ 2 189.0784 -0.84
189.0911 C12H13O2+ 2 189.091 0.67
190.0503 C10H8NO3+ 3 190.0499 2.36
190.0864 C11H12NO2+ 2 190.0863 0.55
191.0704 C11H11O3+ 3 191.0703 0.83
191.1068 C12H15O2+ 2 191.1067 0.63
192.0777 C11H12O3+ 2 192.0781 -2.01
195.1017 C11H15O3+ 3 195.1016 0.91
200.0703 C12H10NO2+ 2 200.0706 -1.46
202.0862 C12H12NO2+ 2 202.0863 -0.42
204.0659 C11H10NO3+ 3 204.0655 1.78
204.1018 C12H14NO2+ 2 204.1019 -0.73
214.0863 C13H12NO2+ 2 214.0863 0
220.0969 C12H14NO3+ 3 220.0968 0.42
230.0818 C13H12NO3+ 3 230.0812 2.73
231.1019 C14H15O3+ 2 231.1016 1.22
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
53.0022 7293.2 17
53.0386 31580.6 74
54.0339 22130.7 52
55.0291 228582.4 538
55.0543 91515.4 215
56.0496 14334.5 33
57.0574 2486.8 5
57.0698 7981.4 18
65.0386 6497.9 15
67.0542 54835.5 129
68.0495 30931.3 72
69.0447 67583 159
70.065 10844.1 25
79.0543 9394 22
80.0495 43177.6 101
81.0573 7083.8 16
81.0698 1899.5 4
82.0526 10395.2 24
82.0652 58053.4 136
91.0543 21876.4 51
93.0336 2698.4 6
93.0699 3757.8 8
95.0492 5731.1 13
97.0761 46496.3 109
99.0917 8047.8 18
103.0543 8734.7 20
104.0495 3607.7 8
105.07 8350.9 19
107.0492 25320.1 59
109.0649 6093.3 14
111.0442 60247.7 141
115.0543 2543.8 5
116.0495 8363.5 19
117.0698 4086.7 9
119.0493 5533 13
119.0854 3887.5 9
121.0649 7609.3 17
123.0441 50632.7 119
125.0823 424120.5 999
128.0621 3118.8 7
129.07 5291.6 12
130.0652 6521.3 15
131.0493 19791.7 46
131.0855 2996.3 7
132.0444 8290.1 19
132.0801 1902.4 4
133.0648 10209.2 24
135.0441 12877.7 30
137.0599 56191.5 132
141.07 2107.8 4
144.0444 3317.9 7
145.0647 4566.9 10
146.0603 2999.9 7
147.0442 67412.4 158
148.0389 3320.4 7
149.0598 35178.9 82
150.0675 3511.9 8
151.0754 4447.6 10
153.0545 12073.4 28
153.091 10908.4 25
156.0443 9741.8 22
158.0603 3132 7
159.0441 4466.6 10
159.0551 2691.9 6
160.0518 4078.8 9
161.0598 31253.2 73
161.0965 2132.9 5
162.055 8586 20
163.0757 9387.6 22
165.0548 37697.9 88
165.0911 11357.5 26
172.0394 52779.6 124
174.055 7617.4 17
174.0678 3208.9 7
175.0757 10536.6 24
177.0548 15670.4 36
177.0911 37804.9 89
179.0704 17053.4 40
184.0397 2363.1 5
186.0551 29691.1 69
188.0706 3835.1 9
189.0783 4272.6 10
189.0911 27247.5 64
190.0503 14677.3 34
190.0864 4688.6 11
191.0704 5070.1 11
191.1068 5103.8 12
192.0777 2028.1 4
195.1017 22607 53
200.0703 2641.9 6
202.0862 9539 22
204.0659 11968.4 28
204.1018 3250.7 7
214.0863 3479.9 8
220.0969 7425.3 17
230.0818 1997.8 4
231.1019 2281.3 5
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